ISO 11238 Regulated Information on Substances Ontology
The regulated information on substances ontology provides a semantic model representing the definitions for exchanging basic concepts for the unique identification and exchange of regulated information on substances. It is derived from the ISO 11238:2018 Health informatics - Identification of medicinal products - Data elements and structures for the unique identification and exchange of regulated information on substances standard.
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was augmented to add SKOS prefLabels for elements that have multiple labels (IDMP-734), to correct a wrong prefix for ReferenceSource, to make starting and resultant material roles disjoint, clean up URIs that had an erroneous final slash or were ill-formed, augment definitions with additional metadata from ISO 11238, and adjust the cardinality constraint on has quantity value range for amount to cover the case where there is both a quantity value range and reference range (GitHub-598).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was augmented to build out the definition of mixture to complete the requirements specified in clause 7.8 of the ISO 11238 standard and related information in ISO/TS 19844 (IDMP-675), to assist in addressing gaps with respect to the top-level class definitions and relationships in the complete model figures for authorized and investigational medicinal product in Annex A and Annex B, respectively, in ISO 11615 (IDMP-677), and to update the conformance points to be current (IDMP-322).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was augmented to build out the definition of protein substance to complete the requirements specified in clause 7.4 of the ISO 11238 standard and related information in ISO/TS 19844 (IDMP-594), to build out the definition of polymer substance to complete the requirements specified in clause 7.6 of the ISO 11238 standard and related information in ISO/TS 19844 (IDMP-673), and to add details for Organism (IDMP-640).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was augmented to build out the definition of source material (Figure 17 in the ISO standard) to support representation of biologics (IDMP-713) and to normalize the use of hasTextualName from MVF rather than from LCC.
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was augmented to integrate revisions to the content from the 1.2 revision of the OMG Commons Ontology Library (IDMP-774), and complete the linkage beween a manufacturer, a given business operation (facility), and the manufacturing site(s) at which a particular medicinal product (or component of a medicinal product) is manufactured (IDMP-779).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to add structural representations including molfile.
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to integrate a revised manufactured item and packaging strategy for UC-2. (IDMP-465)
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to integrate content related to modifications from Figure 15 in ISO 11238, corresponding to clause 6.6 and Figure 8 in the implementation guide (IDMP-540), to support isotopes and nuclides as in ISO 11238, Figure 14 (IDMP-539), to move deprecated elements to a separate ontology, and to support additional reference information from Figure 16 in ISO 11238, corresponding to clause 6.6 and Figure 8 in the implementation guide (IDMP-522), addressed punning issues with modification method type, aligned the ontology with the revised basis of strength pattern (IDMP-582), and to add an axiom indicating that certain elements have data that can be used for testing purposes.
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to make manufactured item and pharmaceutical product disjoint, but both product specifications (IDMP-466), to extend the ontology to support some of the required and optional elements from Annex L (IDMP-483) for substances and chemical substances, to add restrictions for name and identifier to the moiety class (IDMP-510), to add content related to dose forms (IDMP-531), to revise the definitions of physical manufactured item and physical substance to add an annotation that they are extensions rather than that they correspond precisely to the IDMP 11238 standard (IDMP-528), and to complete the set of ingredient roles specified in the implementation guide for ISO 11615 (IDMP-304).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to reflect the migration of some content in Commons from the Parties and Situations ontology to a new Roles and Compositions ontology at OMG (IDMP-642), to incorporate additional content for structurally diverse substances (IDMP-635), to (1) rename cmns-doc;isSpecifiedBy to cmns-doc;isSpecifiedIn, and (2) rename concepts including Quantity, QuantityValue, and QuantityValueRange to ScalarQuantity, ScalarQuantityValue, and ScalarQuantityValueRange per the Commons 1.1 release (IDMP-655), and to augment the definition of nucleic acid substance to complete the requirements specified in clause 7.5 of the ISO 11238 standard and related information in ISO/TS 19844 (IDMP-592).
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to relax the restriction on the property hasStructure with respect to substances, single substances, and moieties to optional from at most one value, to allow for cases where there may be multiples, especially if mapping content from multiple repositories (IDMP-GitHub-244) to add definitions for certain stereochemistry nominals where they were missing (IDMP-GitHub-243), and to refactor concepts including substance, moiety, and add physical substance in order to distinguish specifications for substances, which is the primary perspective of the IDMP standards from physical substances, and rename substance constituency to substance composition, which is better understood by the user community. (IDMP-405)
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to relax the restriction on the property isStoichiometric with respect to chemical substances to optional from required (IDMP-380), and then reversed per the SME team and to conform with the IDMP standard.
The https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances.rdf version of this ontology was modified to rename hasSimplifiedMolecularInputLineEntrySpecification to hasSMILES and to incorporate the ability to define controlled vocabularies that may or may not be jurisdiction-specific (IDMP-533).
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substance that yields hydrogen ions or protons in aqueous solutions; a substance capable of accepting a pair of electrons for the formation of a coordinate covalent bond; a substance whose hydrogen can be replaced by metals or basic radicals, or which react with bases to form salts and water
An example of an acid is hydrochloric acid.
An acid is also defined as a chemical that gives off hydrogen ions in water and forms salts by combining with certain metals. Acids have a sour taste and turn certain dyes red. Some acids made by the body, such as gastric acid, can help the body work the way it should.
An acid is also defined in CHEBI as a molecular entity capable of donating a hydron (Bronsted acid) or capable of forming a covalent bond with an electron pair (Lewis acid).
ingredient present in a currently or previously marketed drug product indicating that it is or becomes pharmacologically active once delivered to patients
Inxight Drugs, National Center for Advancing Translational Sciences, National Institutes of Health, derived from Definitions, available at https://drugs.ncats.io/about
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.1
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.3
role of the part of a molecule responsible for the physiological or pharmacological action of the substance
Chemically, the active moiety of a stoichiometric or non-stoichiometric substance molecule is considered that part of the molecule that is the base, free acid or ion molecular part of a salt, solvate, chelate, clathrate, molecular complex or ester.
additive ingredient
ISO/TS 20443:2017(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11615 data elements and structures for the unique identification and exchange of regulated medicinal product information, table D.1, clause D.2.1
role of an inactive ingredient that is any additive in the product
Use only when there is no described pharmacological action and classification as merely 'inactive' ingredient is not appropriate.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.1
ingredient that potentiates the immune response to an antigen and/or modulates it towards the desired immune response
An adjuvant is an agent that enhances the activity or therapeutic effect of another pharmacologic substance without having much, if any, therapeutic impact by itself.
An adjuvant is defined as a component of a mixture in the ISO 11238 standard rather than as a role that such a component (substance) plays, thus this definition is non-conformant. It does, however, conform with its use as an ingredient in ISO 11615/TS 20443.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.3
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.5
method of a modification by means of an agent where the chemical modifications are diverse or unclear
Agent modification describes modifications that do not result in the addition of a single well-defined chemical entity (i.e. formaldehyde, glutaraldehyde treatment, peroxide treatment). In the inactivation of vaccines or treatment of tissue matrices, agent modification is essential for the description of these materials. Agent modification is also used in describing the culturing of cells that result in phenotypic differentiation. The agent modification could also be used to capture the actual agent that reacts with a protein that results in the attachment of a well-defined chemical fragment or entity.
This class is equivalent to the agent modification class in Figure 15 of ISO 11238, but has been renamed to support the specification of an agent modification (this class), and the actual modification that in the physical world.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.5.1
classifier for modifications whereby the chemical modifications are diverse or unclear, specifying the type of agent caused the modification
chemical, enzymatic, immunological, organism, UV radiation
No controlled vocabulary is defined in either ISO 11238 or the ISO/TS 19844 implementation guide.
characteristic that quantifies the absolute or relative mass, volume or other quantity of something
the relative mass of material of a specific substance in a mixture
The amount concept serves to provide the quantitative or qualitative values that are associated with a variety of elements. The same format will be used for all quantitative, semi-quantitative and qualitative values. Amounts may be a single value or a range (with low or high limits or both). An 'amount type' may be associated with an amount to state if the value needs to be interpreted as an average or an exact or approximate quantity. The attribute 'Non-numeric Value' is used to carry a value that is purely textual, with no numeric component. The 'Amount Text' is used for additional text to explain a numeric value.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.8
Note that the model for representing an amount of something reuses the pattern from the Object Management Group's Quantities and Units ontology, which conforms with SysML v2 and a number of other ISO standards for the representation of quantities. Restrictions with respect to quantity value ranges and the associated units are modeled but not using the relational pattern represented in Figure 24 and others in ISO 11238, thus the representation of amount is non-conformant with the ISO 11238 standard.
Note that units in the ontology are associated with the quantity or quantity value rather than with the higher level amount concept.
The amount can be expressed relative to a reference amount.
Unbounded ranges must be marked explicitly using 'is minimum/maximum unbounded' in the range. Unspecified boundaries in the range are not indicating that no boundary exists as it is done in some datamodels. If the boundary is expressed as a single quantity value, then the amount type 'not less than' (NLT) or 'not more than' (NMT) must be specified.
classifies and denotes some quantity and states how a numeric amount is to be interpreted
Exact (the default, when not specified); Approximate; NLT; NMT
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 6.8.1
No controlled vocabulary is defined in either ISO 11238 or the ISO/TS 19844 implementation guide. Values specified in the standard are included, however.
amount type for quantity values that are approximate
amount type for quantity values that are exact
amount type for quantity values that are a lower bound
amount type for quantity values that are an upper bound
process of determining the constituency of matter
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 29
method or procedure for performing some analysis
smallest particle characterizing a chemical element
Nomenclature of Inorganic Chemistry – IUPAC Recommendations 2005, N. G. Connelly, T. Damhus, R. M. Hartshorn, A. T. Hutton (Eds.), Royal Society of Chemistry, Cambridge, U.K., ISBN 0-85404-438-8. 3rd ed., p. 35
It consists of a nucleus of a positive charge carrying almost all its mass (more than 99.9%) and Z electrons determining its size.
role of a party responsible for the creation of a publication, document, or of research, including data
In the context of ISO 11238, the author is a party (typically a person) that is recognized as the first to describe an organism species.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.5 and Figure 17
ISO 5127:2017 Information and documentation - Foundation and vocabulary, clause 3.7.1.01
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.13.6 and Figure 19
classifier for a party responsible for the creation of a publication, document, or of research, including data
Species parenthetical author, Species primary author
The type of author of an organism species should be specified. The parenthetical author of an organism species refers to the first author who published the plant/animal name (of any rank). The primary author of an organism species refers to the first author(s), who validly published the plant/animal name.
All names should have a primary author to avoid ambiguity, but not every name will have a parenthetical author.
substance having an available pair of electrons capable of forming a covalent bond with a hydron or with the vacant orbital of some other molecular entity
A base is a molecular entity dissolved in a solvent that is capable of accepting a proton (Bronsted base) or forming a covalent bond with a hydron (Lewis base) (SIO).
base ingredient
role of an inactive ingredient that is the base of a preparation
chemical substance comprised of atoms with the same atomic number
single substance that can be described as a stoichiometric or non-stoichiometric single molecular entity and is not a protein, nucleic acid or polymer substance
Chemical substances are generally considered 'small' molecules which have associated salts, solvates or ions and may be described using a single definitive or representative structure.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.11 and 7.3
color ingredient
colour ingredient
role of an inactive ingredient added to alter the color appearance
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 5.9
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 5
classifier that describes whether an element is required for a given substance type or a specified substance group
Conformance is not meant to be applied globally to all types of messages. Conformance will be expressed based on the following terminology: Mandatory, Conditional and Optional. Whether a data element is conditional by data, by process or by regional rule is out of scope of this ontology and will be defined within regional implementation guides.
conformance level that applies to data elements 'within a category' as applicable, that are subject to business rules and may become required by: data rules; process rules; regional rules
Conditional applies when there are alternative data sources for a given data element(s) to identify a Substance/Specified Substance. Regional implementation of the ISO 11238 and ISO/TS 19844 may elevate the conditional conformance categories to 'mandatory' per regional requirements.
conformance level that applies to data elements that are required and shall therefore be implemented
Mandatory elements are defining elements necessary for the unique identification of Substances and Specified Substances per the ISO IDMP standards/technical specifications.
conformance level that applies to data elements that are informative but not definitional
When listed at the category level (e.g. Specified Substance), optional corresponds to ISO categories or data elements that are not absolutely necessary for the unique identification of Substances/Specified Substances as per ISO 11238. Regional implementation of ISO 11238 and ISO/TS 19844 may elevate the optional conformance categories to 'mandatory' or 'conditional' per regional requirements.
contaminant ingredient
role of an inactive ingredient whose presence is not intended but may not be reasonably avoided given the circumstances of the mixture's nature or origin
classifier specifying the copolymer sequence type (polymer connectivity), which can either be random, statistical, alternating, periodic, block, graft or mixed, typically describing the manner in which the SRUs (structural repeat units) connect to each other
random, alternating, block, graft, statistical, periodic, mixed, cross, N/A
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.4.3 and Figure 29
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.62 and 7.6
No controlled vocabulary or code list is defined in either ISO 11238 or the ISO/TS 19844 implementation guide.
classifier specifying the average number of monomers or repeat units in a polymeric block or chain
Applies to both homopolymers and block copolymers where it refers to the degree of polymerization within a block.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.4.2 and Figure 29
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.22 and 7.6
concept descriptor denoting the degree, within a block, of polymerization for a homopolymer or block copolymer
The degree of polymerization shall be described through the identification of the SRU and its associated amounts.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.6
classifier representing the period of life of an animal, plant, algae, fungi, insect or micro-organism, characterized by growth pattern, behavior, and other milesones
foetus, infant, juvenile, adult, senescent, leafing, pre-flowering, flowering, fruiting, mature development stage, mature animal
This information should be provided only when the substance is significantly different in these stages (e.g. foetal bovine serum).
The 'Source Material Type' values are presented based on the 'Source Material Class' values. Because organic/inorganic is just a class best captured in terminology of the source material types, only one data element is needed for type which implies class. For herbals, this class shall be mandatory.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 7.2.5, 8.5.5, and Figures 17 and 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.10
collection of aspects or sub-specifications in a specified substance group
Chemical Entities of Biological Interest Ontology, see http://purl.obolibrary.org/obo/CHEBI_35701
Medical Subject Headings, see http://purl.bioontology.org/ontology/MESH/D004952
substance formally derived from an oxoacid RkE(=O)l(OH)m (l > 0) and an alcohol, phenol, heteroarenol, or enol by linking with formal loss of water from an acidic hydroxy group of the former and a hydroxy group of the latter
Esters are compounds derived from organic or inorganic acids in which at least one hydroxyl group is replaced by an -O-alkyl or another organic group. They can be represented by the structure formula RCOOR' and are usually formed by the reaction between an acid and an alcohol with elimination of water.
Chemical Entities of Biological Interest Ontology, see http://purl.obolibrary.org/obo/CHEBI_75324
pharmacological role of a generally pharmacologically inactive substance that is formulated with the active ingredient of a medication
An excipient is not explicitly defined in the ISO 11238 standard (although clause 8.5 states that an excipient is a non-active ingredient intended to be used in the medicinal product), which this definition conforms with although it is modeled as a role in this ontology.
flavor ingredient
flavour ingredient
role of an inactive ingredient added to alter the taste of the product
basic unit of hereditary information composed of chains of nucleotide base pairs in specific sequences that encodes a protein or protein subunit
A gene is a functional unit of heredity which occupies a specific position on a particular chromosome and serves as the template for a product that contributes to a phenotype or a biological function. Gene information should only be captured for proteins and nucleic acids. It does not apply for chemicals, polymers or structurally diverse substances. It is only used as reference information and refers to the gene that is the origin of the substance (typically a protein). Genes may also be substances and would be described as nucleic acids.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.29 and Figure 16
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.5 and Figure 8
individual element within a gene such as a promoter, enhancer, silencer or coding sequence
Gene elements should be captured for genes that are used in gene therapy.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.30 and Figure 16
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.6 and Figure 8
A unique identifier will be associated with each gene element.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 16
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.5.2 and Figure 8
Implicit from the Gene Element ID from the applicable Gene element controlled vocabulary.
A unique name will be associated with each gene element.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.5.3 and Figure 8
enhancer, promoter, silencer, terminator, repressor, epimerase, polymerase linker, transferase, capsule transporter, synthase, synthetase
This should be captured for all genes that are transduced into cells and are intended to be expressed.
unique identifier associated with the gene of origin
Every gene which has an ID should also have a name.
Implicit from the Gene ID from the applicable Gene database.
common name for the organism from which the final gene sequence originated
Human, Bovine, Human, Humanized, Mouse-Human Chimeric, Mouse, Bacterial, Viral, Plant, Arachnid
For monoclonal antibodies, the gene sequence origin should be used to capture species from which the antibody was derived.
The provision of a Gene Sequence Origin applies primarily to proteins.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.13, Figure 19
taxonomic category ranking below a family (or subfamily) and above a species and generally consisting of a group of species exhibiting similar characteristics
Genus refers to the Latin epithet of the genus element of the plant/animal scientific name; it is present in names for genera, species and intraspecies.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.5, Figure 17
description of an enzymatic process that links saccharides or oligosaccharides to substances, specifying the type and sites of post-translational modification involving the addition of glycosyl radicals to a protein or structurally diverse substance
Examples of glycosylation types include fungal, plant, anthropoid, avian, mammalian and human.
Glycosylation is both variable and heterogeneous. Glycosylation sites typically have multiple glycans attached to them and even differ on the extent of glycosylation on a given site. For Glycosylated proteins, the type and sites of glycosylation should be provided. Glycosylation is applicable to both proteins and structurally diverse substances. Although sites of N-glycosylation can generally be predicted from the amino acid sequence, sites of O-glycosylation and C-glycosylation are usually determined experimentally and may not be completely known at the time of submission and can be added to a substance record when known. Generally, all sites that have occupancy greater than 5% should be submitted to define the glycoprotein. Although analytical techniques are evolving to better characterize the glycans attached to proteins this data will not be required to define a substance but could be captured at the Specified Substance Group 1 level. There can be substantial differences in glycosylation that are often dependent on the particular clone of a cell line that is used to produce a protein or even vary on a batch to batch basis.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.31, Figures 20 and 23
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 7.2.8 and 7.5.6
classifier for the glycan, specified based on a controlled vocabulary, that differentiates among the significant differences in glycosylation between different types of organisms
human, old world monkey, mammalian, avian, reptilian, fungal, bacterial, plant, insect, mammalian afucosylated, yeast humanized
The different glycosylation types are determined by the cell that either the protein or Specified Substance was synthesized in. The different types are based on consistent differences in the glycosylation. Human glycosylation differs from mammalian glycosylation in several ways. Human glycans do not contain glycolic acid residues on terminal sialic acid and they do not contain terminal .alpha.1-> 3-galactose. Old world monkeys also lack the ability to form .alpha. 1-> 3-galactose, but do have glycolic acid esters on terminal sialic acid residues. Other glycosylation types typically have substantial differences in both glycans used and the extent of site occupancy. Glycosylation type may also be captured for structurally diverse substances, particularly vaccines which may be produced in either human, mammalian or old-world monkey cells. The glycosylation type will often have substantial effects on the immunogenicity of the protein or vaccine.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.32, Figures 20 and 23
offspring resulting from combining the qualities of two organisms of different varieties, species, or genera
classifier specifying the type of hybridization, based on a controlled vocabulary, if known
hybrid unknown lineage, hybrid known lineage
If the hybridization step is present, the type of hybridization should be provided.
Chemical Entities of Biological Interest Ontology, see http://purl.obolibrary.org/obo/CHEBI_35505
addition compound (substance) that contains water in weak chemical combination with another compound
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figures 14-16, 19-25, 27, and 30-32
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.8.1
controlled vocabulary specifying how the value associated with an amount should be interpreted
An 'amount type' may be associated with an amount to state if the value needs to be interpreted as an average or an exact or approximate quantity.
system for classifying substances and substance-related information that is directly specified in the ISO 11238 specification
controlled vocabulary for the conformance terminology and context as it relates to ISO 11238 and ISO/TS 19844
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14
controlled vocabulary specifying the nature of isotopic substitution by site of substitution
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7.3, table 62
ISO 11238 Isotopic Substitution vocabulary
controlled vocabulary specifying the nature of the mixture with respect to the constituents that it may have
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.6 and Figure 34
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.8 and Figure 24
ISO 11238 - modification method vocabulary
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.1
controlled vocabulary specifying the nature of the method of modification
ISO 11238 Modification Method vocabulary
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.6.2
controlled vocabulary for the status of an official name from a pre-defined ISO 19844 code set
ISO 11238 Official Name Status vocabulary
ISO 11238 - oligo nucleotide type vocabulary
controlled vocabulary used to distinguish a single stranded oligo nucleotide from a double stranded gene or rDNA vaccine
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.3 and Figure 27
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.5
ISO 11238 Oligo Nucleotide Type vocabulary
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.3, Figure 14
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.2
controlled vocabulary the ability of a chemical substance to rotate the plane of vibration of polarized light to the right or left
controlled vocabulary indicating the ability of a chemical substance to rotate the plane of vibration of polarized light to the right or left
ISO 11238 - reference source class vocabulary
controlled vocabulary for a broad category for the source in which the data elements were found
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figures 13, 14, 16-23, 25-26, 28-29, and 31-32
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4
ISO 11238 Reference Source Class vocabulary
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.2
controlled vocabulary for the residue of a modification
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause B.6.5.1
controlled vocabulary for the relative spatial arrangement of atoms in 3-dimensional space within molecules
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.80, clause 7.2.2, clause 7.3, and Figure 14
ISO 11238 - structural representation vocabulary
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14, clause 7.2.1, clause A.2
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.6 and Figure 10
controlled vocabulary for representing the arrangement of atoms for describing chemical structures
ISO 11238 Structural Representation vocabulary
ISO 11238 - substance name classifier vocabulary
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.2
controlled vocabulary for the description of the nature of the substance name from a pre-defined ISO 19844 code set
ISO 11238 Substance Name Classifier vocabulary
set of controlled vocabularies and codes for reporting of substance-related information that are directly specified in the ISO/TS 19844 guidelines
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14, clause 7.2.1, clause A.1.3, A.2.4
specification for a linear, layered representation of a chemical structure, comprised of up to four layers: (1) constitutional - expresses pure connectivity of the atoms, (2) stereochemical - includes conventional C-atom sp2 and sp3 stereochemistry, (3) isotopic - enables isotopes to be distinguished, and (4) tautomeric - implements simple forms of rapid H-migration isomerization
The system was primarily developed at the National Institute of Standards and Technology in the USA. InChI is a non-proprietary structural representation and the software necessary to generate InChIs are provided under an open-source LGPL.
IUPAC International Chemical Identifier Key
specification for a fixed length (25 characters) condensed digital representation of an InChI
The InChI for formaldehyde is InChI=1S/CH2O/c1-2/h1H2 and the InChIKey WSFSSNUMVMOOMR-UHFFFAOYSA-N
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause A.1.3 and A.2.4
ingredient of a given formulation (most frequently, an excipient) that does not exhibit pharmacological activity
Substances are classified based on their effect on disease progression for a specific disease or condition. In this case, a condition is only related to such compound via the formulation used to affect (treat or diagnose) this condition.
role of an inactive portion of a molecule or substance, i.e., one that that does not exhibit pharmacological activity
Examples include the appended portions of the molecule that cause the drug to be an ester, salt (including a salt with hydrogen or coordination bonds), or other noncovalent derivative (such as a complex, chelate, or clathrate) of the molecule.
role of a substance that is specifically part of or used in the preparation of some manufactured item, pharmaceutical product, medication, or drug
An ingredient is defined as a material in the ISO 11238 standard rather than as a role, which would make the model inconsistent. Thus this concept is consistent in terms of its name but not in terms of its definition.
Note that any inactive ingredient that is described as 'ingredient not otherwise specified' in the ISO/TS 20443 implementation guide will simply be classified as an ingredient at this level in the hierarchy in the ontology, or as an inactive ingredient without other differentiation.
classifier for the kind(s) of interactions that may occur between a substance and its target
AGONIST, INDUCER, INHIBITOR, PARTIAL ANTAGONIST, SUBSTRATE, PRODUCT
A controlled vocabulary should be developed to capture these types of interactions. The interaction type should be captured for all substrate-target interactions. A substance can have multiple types of interactions.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.4.3
taxonomic category ranking below species
cv. (cultivar), var. (variety), serotype, strain, subsp. (subspecies); cell line; year of isolation
variant of a chemical substance comprised solely of atoms with the same atomic number, that differs by atomic mass, having the same number of protons and differing in the number of neutrons in the nucleus
Isotopes of the same element have similar chemical properties but different physical properties, such as mass and radioactivity.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7
All radionuclide and non-natural isotopes will also be represented in the structural representation for chemical substances. For other types of substances, a structural representation could be created to indicate the position of substitution.
Applicable for single substances that contain a radionuclide or a non-natural isotopic ratio, e.g. ¹³C enriched material.
constituency of a substance in terms of nuclides being present
replacement of an atom by a specific nuclide
isotopic substitution where the nuclide is distributed throughout molecule or substance
isotopic substitution if the site of attachment/substitution is specific and indicated in the structure
isotopic substitution where the site of attachment/substitution is unknown
classifier for an isotopic substitution by site of substitution
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7.3
highest taxonomic rank, immediately above phylum or division
This is derived from the species and is referenced from an appropriate terminology/taxonomy. Catalogue of Life typically captures complete taxonomy in a manner consistent with this standard.
specification for a good that embodies the qualitative and quantitative composition of a product as contained in the packaging of the medicinal product
A medicinal product may contain one or more manufactured items. In many instances the manufactured item is equal to the pharmaceutical product. However, there are instances where the manufactured item(s) undergo a transformation before being administered to the patient (as the pharmaceutical product) and the two are not equal.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.38
functional role of a party that produces finished products from raw materials or components using tools, machinery, labor, and chemical or physical transformation
In the context of ISO 11238, the definition refers to a company responsible for the manufacturing of the substance. From a more general ISO IDMP perspective, a manufacturer refers to an organization that holds the authorization for the manufacturing process.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.39
context that reflects a group of people with some shared characteristics that an organization has identified as potential customers for for a substance or product
Market context is applicable with respect to patent exclusivity, for example.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.41
entity that has mass, occupies space and consists of one or more substances
Material is not defined herein at a molecular or astronomical level and can be described using classical Newtonian physics.
classifier for substances or specified substances of which certain products, packaging, or devices are made
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.5.5, Figure 30
material that is part of some multi-substance material
Dimethicone and silicon dioxide are components of simethicone. Human insulin and protamine are the components in human insulin isophane.
From an ISO 11238 perspective, a component (material component) is a substance which is part of a mixture and that defines a multi-substance material at the Specified Substance Group 1 level.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.14
classifier for components of some material
Classifiers for material components are usually by function or by build-up that describes the kind of component.
specification of a component or part of a material
Material components in the context of IDMP may be packaging (container) components or device components.
functional role played by a material that is part of or used in the preparation of some manufactured item, or pharmaceutical product, medication, or drug
specification for substances or specified substances that are part of or used in the preparation of some manufactured item, or pharmaceutical product, medication, or drug
something that has mass and occupies space by virtue of having volume
Note that the concept of 'matter' is used in the definition of substance but not explicitly defined in the IDMP standards. The definition of 'material' is close, but adds the notion of consisting of one or more substances, thus this term generalizes both material and substance.
mechanical ingredient
role of an inactive ingredient which, as a whole, lends a spatial structure to the product, which structure is meaningful to the delivery of the pharmacologically active ingredients near the target site
For example, a collagen matrix used as a base for transplanting skin cells.
Such ingredient has a function other than merely delivering the pharmacologically active substances into a systemic compartment (such as, for example, an ordinary capsule would have.)
polydisperse substance that is a combination of single substances isolated together or produced in the same synthetic process
Gentamicin is defined as a mixture substance of Gentamicin C1, Gentamicin C1A, Gentamicin C2, Gentamicin C2A and Gentamicin C2B. Glyceryl monoesters are defined as mixture substances of two single substances which differ in the position of esterification. Simethicone, which consists of dimethicone and silicon dioxide, is not defined as a mixture substance since these are diverse materials brought together to form a multi-substance material.
Glyceryl monoesters could be defined as a mixture of two single substances which differ in the position of esterification.
Material that contains multiple substances can be mixture if the substances are either isolated or synthesized together. Racemic mixtures or substances containing unknown or mixed stereochemistry will not be defined as mixtures, but will be represented as substances that contain impurities or degradants. Mixtures of mixtures will not be allowed. Each component of a mixture should be listed. Substances present in trace amounts will not be listed in a mixture unless they are known to have a specific effect. Mixtures are also used when substance ambiguity exists in authoritative sources (e.g. aloe).
Mixture could be used for a homologous group of structurally diverse single substances used as starting materials in order to prepare an allergen extract. The extract is further described by using the class 'Source Material', element group 'Fraction Description' (allergen preparation) obtained from the structurally diverse single substances (starting materials) as parent substances. This substance (allergen extract) is the result of the same (synthetic) process and hence the extract is considered as a mixture substance.
Single substances of diverse origin that are brought together and do not undergo a chemical transformation as a result of that combination are defined as multi-substance materials (Specified Substance Group 1) and not as mixture.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 6.2.1 and 7.6 and Figures 5 and 34
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.44 and 7.8, and Figure 24
There are basically three potential mixture types. Most mixtures will be 'all of' mixtures meaning that all of the constituents are present in the mixture. The other two types of mixture are 'one of' or 'any of'. 'Any of' mixtures will mean that at least one of the constituents shall be present but other constituents may or may not be present.
classifier for the mixture indicating that all of the constituents are present in the mixture
classifier for the mixture indicating that at least one of the constituents is present but other constituents may or may not be present in the mixture
classifier for the mixture indicating that one of the constituents is present in the mixture
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.1 and Figure 15
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.5.2
process that changes the constituency, structure or a characteristic of matter, while retaining the essential characteristics of the matter with regards to its identity
Structural modifications are used to describe in principle covalent modifications or essential associations of moieties with a protein, nucleic acid, or structurally diverse material. Covalent modification for a protein, nucleic acid or structurally diverse material typically means an amino acid substitution, a C-/N-terminal modification of a protein or base or 5'-, 3'- modifications of nucleic acids. The tight and/or stoichiometric association of moieties to macromolecular material by ionic forces, chelate formation, van der Waals interactions, or dipole moment interactions are also considered structural modifications since they may affect the tertiary structure of the protein/peptide or are an essential element of the drug substance (e.g. a chelated radionuclide). When peptide or nucleic acid chains are tightly associated either through covalent bonds or strong non-covalent interactions (e.g. Factor VIII: Von-Willebrand Factor interactions, Watson-Crick base pairing) they will be described as subunits of the respective protein or nucleic acid.
Modification is used to describe irreversible modifications to material (e.g. PEGylation, phosphorylation, hydrogenation) or reversible modifications that may affect tertiary structure. The modifications may be physical, chemical, enzymatic, etc. Modifications may be described by their structural result (substitution of moieties to residues, etc.) or by the process, reagents, or processing time if a specific structural modification cannot be determined (e.g. aggregated albumin).
Whether something is a modification depends on the identity of the entity that is being modified. If the identity is kept, then it is a modification. If is not, then the process is a change, which involves the destruction of identity of the entity before the change and the creation of a new entity.
In case of N-Terminal modification and C-Terminal modification of a Protein subunit, the Modification class is mandatory.
something that acts as an agent in the modification of another substance
A chemical, an enzyme, an organism or UV radiation can play this role.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.5.3
If the agent explicitly named an agent-based modification is a substance, its identifier is an identifier assigned to that substance, such as a UNII or Global substance identifier.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10
specification of a substance modification
classifier for the method of modification
structural modification, agent modification, physical modification
In case of N-Terminal modification and C-Terminal modification of a protein subunit, modification is mandatory.
The modification type becomes apparent by its description. Structural modification is described using the structural elements. Agent and physical modifications are described by a series of elements. Agents are also substances in their own right.
function of the modification of the substance
antigen, linker, conjugate, inactivation, antigen priming, end-cap polymerization, sizing of polysaccharide into oligosaccharides, inactivation of antigen to reduce allergenicity
For proteins, agent (a chemical that results in non-specific modifications of a protein) or moiety (a specific moiety added to a protein molecule) are used to describe the function of the modification.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, Figure 20
entity within a substance that has a complete and continuous molecular structure
The strength of a medicinal product is often based on what is referred to as the active moiety of the molecule, responsible for the physiological or pharmacological action of the drug substance. To avoid ambiguity, the free acid and/or free base should be used as the moiety upon which strength is based.
The active moiety of a stoichiometric or non-stoichiometrical substance molecule is considered that part of the molecule that is the base, free acid or ion molecular part of a salt, solvate, chelate, clathrate, molecular complex or ester.
The moiety subclause serves for the description of both the moiety and the other fragment constituting the substance. The Element Group Moiety is attached to the element class Chemical in order to describe a salt, solvate and co-crystal relationship to the active moiety in an unambiguous way with respect to the description of the molecular formula and sometimes the official names. The Element Group Amount is attached to Moiety. This will help to describe salts, solvates, hydrated substances and co-crystallizing agents in a more unambiguous way with respect to the description of the molecular formula and sometimes official names. Each moiety within the chemical substance is to be identified and the composition range of the moieties when known is to be provided by means of the following data elements: If the numeric value of the element 'Number of Moieties' is equal to 1, the class Moiety should not be used; otherwise the class shall always be mandatory.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.45
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.3, Figure 19
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.1.6 and Figure 20
unique identifier for an entity within a substance that has a complete and continuous molecular structure
name or company code associated with the moiety
functional role played by a moiety in some substance or product
counter-ion, solvate, hydrate, parent, base, acid, co-crystallizing agent
The role of the moiety should be specified if there is a specific role the moiety is playing. In addition to the moiety role for chemicals, for many peptides, the moiety role of counter-ions such as acetate should be indicated.
constituency of a substance in terms of its molecular entities
scattered molecular entities of the same type that make up the constituency of a substance at the molecular level
Acid substances consist of molecules that play the role of an acid.
Ester substances consist of molecules that have an ester molecular group.
Water as substance is classified by the scattered water molecules as molecular constituent although it will contain many other molecules, depending on purity or grade.
Matter that is classified by the same constituent molecular entity are usually called chemical substances (compounds or elements), but this is a different chemical substance concept than the one defined in the IDMP-O ontology.
constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity
PAC, 1994, 66, 1077. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1142
chemical formula that shows the total number and kind of atoms in a molecule indicating atomic proportional ratios (the numerical proportions of atoms of one type to those of other types) which is a way of expressing information about the proportions of atoms that constitute a particular chemical compound, using a single line of chemical element symbols, numbers, and sometimes other symbols
Inorganic acids and metal salts are shown without charges or bonds: HClO4 and KMnO4 respectively. If metal salts of inorganic acids include several metals, the symbols for the metals are shown in alphabetic order, e.g. K2NaPO4.
Molecular formulas are written in accordance with the Hill system / Hill notation such that the number of carbon atoms in a molecule is indicated first, the number of hydrogen atoms next, and then the number of all other chemical elements subsequently, in alphabetic order. When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically.
The molecular formula could contain other symbols, such as parentheses, dashes, brackets, and plus (+) and minus (−) signs. These are limited to a single typographic line of symbols, which may include subscripts and superscripts. A chemical formula contains no words (e.g. Glucose is represented as C6H12O6).
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.46
way of describing of the molecular formula of a stoichiometric or non-stoichiometric substance existing of two or more moieties, the molecular formula of each moiety shall be described separated by a dot
The molecular formula of the chemical salt Amlodipine besilate is described as C20H25ClN2O5.C6H6O3S.
In non-cyclic linear structures like sodium nitroprusside: Na2[Fe(CN)5(NO)].2H2O, a non-cyclic structure is constructed in the following order: a) symbol of the central atom placed on the left; b) ionic ligands with cations first then anions; c) neutral ligands.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.47
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.4.3 and Figure 20
portion of a molecule that has one or more sites of attachment to other fragments or moieties
By IDMP definition a molecular fragment is a part of a molecule, but it is referenced by a substance id. The substance here is used as proxy for the type of molecule.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.48
Molecular fragments are used in the description of polymers to represent substituents and in structural modifications to a substance.
unique identifier assigned to the substance representing the fragment based on the ISO 11238 substance controlled vocabulary
If the Molecular Fragment ID is not available, a new ID shall be assigned with the submission.
ISO 11238 substance preferred name is selected as default value. The substance name is implicit and derived from the Moiety ID.
role of the molecular fragment that undergoes a modification
single chemical structure that is an unambiguous representation of the arrangement of atoms, normalized to conform with the International Union of Pure and Applied Chemistry (IUPAC) specification for drawing chemical structures to the degree possible
A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds. Its vertices are labeled with the kinds of the corresponding atoms and edges are labeled with the types of bonds.
unique identifier for a molecular graph representing a single chemical structure
defined linked collection of atoms or a single atom within a molecular entity
PAC, 1994, 66, 1077. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1118
This use of the term in physical organic and general chemistry is less restrictive than the definition adopted for the purpose of nomenclature of organic compounds.
unambiguous representation of the arrangement of atoms
For the purposes of defining substances, the three-dimensional conformations are not captured. Individual conformations or conformers of substances would only be captured in either a general sense for proteins (i.e. denatured) or when a given rotation about a single bond is restricted in such a way that the two different conformers are isolatable from each other and do not interconvert at room temperature (e.g. substituted biphenyls).
Structural representations shall include the complete molecular structure with all known stereochemistry indicated. Molecular fragments and moieties shall also contain structural representations. The structure is a defining element for chemicals, polymers and structural modifications. It should be defined in a consistent and unambiguous manner. The Structural Representation can cover complex substances like proteins and nucleic acid by graphical representation.
The structure shall contain a sufficient amount of graphical and textual information to define the underlying atoms and the connectivity between atoms as well as the composition ratio of moieties.
This representation should be generally translatable into a graphical representation.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.49, 7.2.1
A molecular structure describes the topological and spatial positions of the atoms in a molecule. It does so at a certain level of precision and from a specific perspective. The relative spatial position of atoms is not fixed, a molecule bends and twists, and even the topology of bonds can change constantly in time. Thus it is only simple model of real atoms and molecules.
While certain diagrams, such as Figure 14 in the ISO 11238:2018 show attributes such as stereochemistry, optical activity, and molecular formulas as characteristics of structure, from an ontological perspective these characteristics are actually characteristics of a moiety or chemical substance and are modeled as such herein.
unique identifier for the unambiguous representation of the arrangement of atoms for a given substance
mass of one molecule of a homogenous substance or the average mass of molecules that comprise a heterogeneous substance, which is derived from the molecular structure or the molecular formula
For a substance not described in a Pharmacopoeia a mass spectrum may be provided to substantiate the calculated molecular weight.
For polymers, there are several different types of molecular weight (weight average, number average, etc.).
For stoichiometric chemicals, the molecular weight is calculated from the molecular formula using standard masses for each of the elements. The molecular mass refers to the complete structure or a moiety or a fragment.
It is calculated as the sum of the mass of each constituent atom multiplied by the number of atoms of that element in the molecular formula. The unified atomic mass unit is the unit of molecular weight and includes the type of molecular weight (g/mol).
The unified atomic mass unit or Dalton is the unit of molecular weight. The type of molecular weight should always be captured.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.50
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.7
classifier for the method used to determine molecular weight
SDS-PAGE (sodium dodecyl sulfate-polyacrylamide gel electrophoresis), calculated, light scattering, viscosity, gel permeation, end-group analysis, end-group titration, size-exclusion chromatography
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, figures 20-23
classifier for the nature of the molecular weight
exact, average (also known as. number average), weight average
number average, Mn; viscosity average, Mv; weight average, Mw; and Z-average, Mz
electrically neutral entity consisting of more than one atom (n>1)
PAC, 1994, 66, 1077. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1143
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14, clause 7.2.1, clause A.2.2
specification for a widely used, non-linear chemical structure file format that includes: (1) a list of atoms, specifying the elemental identity of each atom, (2) a list of bonds, specifying the atoms that it connects and the bond multiplicity (single, double, triple), (3) 2D or 3D spatial coordinates for each atom, (4) counts of the number of atoms and bonds in the molecule, (5) attributes associated with the atoms or bonds (e.g. R/S configuration of a stereocenter; dashed/wedged bond, and (6) attributes associated with an entire structure (e.g. net charge).
The molfile format was predominantly developed by MDL Information Systems. There are two versions in use today: V2000 and the extended molfile format V3000. The extended molfile format has enhanced stereochemistry descriptors that allow relative, unknown and racemic designations to be associated with each chiral atom. The V2000 format is widely used and interconversion between it and other formats can readily occur. Unlike other representations, the molfile format is not a linear representation but is predominantly tabular.
single substance that is homogeneous in molecular weight, that is, it does not have a distribution of different molecular weight chains within the total mass
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2.1 and Figure 5
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.51
classifier that indicates how the ratio of the monomer or the structural repeat unit (SRU) to the entire polymer is captured
Monomer/Polymer ratio, SRU/Polymer Ratio
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.4 and Figure 29
classifier specifying and quantifying the monomers used for the synthesis of the polymer or copolymer
single substance that can be defined by a linear sequence of nucleosides typically linked through phosphate or phosphate-like diester bonds
Nucleic acids are defined by three distinct elements: the base, sugar and linkage. Individual substance/moiety IDs will be created for each of these elements. The nucleotide sequence will be always entered in the 5'-3' direction. The nucleic acid set of elements are only to be used to describe nucleic acids that have: — A length greater than three bases or base pairs; — Elements to be used for oligonucleotides; — Genes used in gene therapy; — Any nucleic acid aptamers. For the description of nucleic acids, the following information can be used to assign Substance IDs: — Nucleotide Sequence; — Sugar or sugar-like entities; — Linkage (typically phosphate); — Nucleic Acid Type (RNA, DNA, plasmid, single or double stranded); — Any Modifications to the substance either sequence specific (i.e. modified or unnatural base, sugar, phosphate linkage) or non-sequence specific modifications.
The sequence of the nucleic acid, the type (RNA, DNA, plasmid, single or double stranded), sugar or sugar-like entities, linkage (typically phosphate), together with any modifications that affect the molecular structure, shall be the defining elements for nucleic acid substances.
The type of nucleic acid substance, e.g. ribonucleic acid (RNA) and deoxyribonucleic acid (DNA), is also identified. Oligonucleotides and gene elements, e.g. promoters, enhancers, coding sequences and silencers, are defined as nucleic acid substances.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 6.2.1 and 7.3 and Figures 5 and 27
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.54, 7.5
Subunits are listed in order of decreasing length; sequences of the same length will be ordered by molecular weight; subunits that have identical sequences will be repeated multiple times.
classifier that indicates the nature of the nucleotide sequence
Compendium of Terminology in Analytical Chemistry, IUPAC Orange Book, 2nd ed., p. 233
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
PAC, 1982, 54, 1533. (Glossary of terms used in nuclear analytical chemistry (Provisional)) on page 1547
PAC, 1994, 66, 2513. (Nomenclature for radioanalytical chemistry (IUPAC Recommendations 1994)) on page 2522
species of atom, characterized by its mass number, atomic number and nuclear energy state, provided that the mean life in that state is long enough to be observable
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.2 and Figure 14
identifies an isotope and thereby classifies the nuclide that the isotope consists of
A Substance ID for each non-natural or radioisotope is created. The ID is linked to a single atom zero valence element.
Mandatory when substance contains non-natural or radioisotope.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7.1
name or company code associated with the nuclide
This element is Mandatory when substance contains non-natural or radioisotope. Implicitly derived from Nuclide ID.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7.2
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.55
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.6.1
name given by an official registration authority/organization
Any authority which assigns official names shall typically do so in a publication, and as such, referencing the publication is sufficient indication for the name being 'official' and sufficient representation for the 'official name type'. When new official names are issued by official naming bodies, the naming bodies will be reflected in this terminology.
Rather than creating an independent code for the representation of the registration authority, the property 'is registered by' must be used to link to the authority responsible for such registration in the context of this ontology. Note that this approach allows for linking to all relevant authorities, as required by the ISO standard.
classifier that indicates the status of an official name from a pre-defined ISO 19844 code set
Current, Alternate, Superseded, Proposed, Primary
Each official name shall have a single status. The fact that a name is alternate is evident by having more than one name assigned to the same substance by the same authority for the same language, domain, etc.
status of an official name that is considered a synonym for the primary official name
The fact that a name is alternate is evident by having more than one name assigned to the same substance by the same authority for the same language, domain, etc.
status of an official name that is presently in use
status of an official name that is the main official name approved for use
status of an official name that has been proposed for use but has not yet be formally adopted
status of an official name that was formerly in use and has been replaced
classifier that distinguishes a single stranded oligo nucleotide from a double stranded gene or rDNA vaccine
Single-stranded DNA; Double-stranded DNA
Single-stranded DNA; Double-stranded DNA; Single-stranded RNA; Double-stranded RNA
oligo nucleotide type - double-stranded DNA
classifier for an oligo nucleotide indicating that it is a double-stranded DNA
oligo nucleotide type - double-stranded RNA
classifier for an oligo nucleotide indicating that it is a double-stranded RNA
oligo nucleotide type - single-stranded DNA
classifier for an oligo nucleotide indicating that it is a single-stranded DNA
oligo nucleotide type - single-stranded RNA
classifier for an oligo nucleotide indicating that it is a single-stranded RNA
classifier specifying the ability of a chemical substance to rotate the plane of vibration of polarized light to the right or left
The extent of optical rotation is not mandatory at the substance level.
Shall be entered if known for substances that have at least one moiety with stereochemistry defined as chiral. Can be a defining element when the absolute stereo configuration is not known.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.1, Table 53
optical activity indicating the ability of a chemical substance to rotate the plane of vibration of polarized light either to the right or left
optical activity indicating the ability of a chemical substance to rotate the plane of vibration of polarized light to the left
optical activity indicating that a chemical substance has no ability to rotate the plane of vibration of polarized light
optical activity indicating that optical activity does not apply to a chemical substance
optical activity indicating the ability of a chemical substance to rotate the plane of vibration of polarized light to the right
angle of rotation of polarized light when transmitting through material
PAC, 1996, 68, 2193. (Basic terminology of stereochemistry (IUPAC Recommendations 1996)) on page 2212
A sample of material able to rotate the plane of polarization of a beam of transmitted plane-polarized light is said to possess optical activity (or to be optically active). This optical rotation is the classical distinguishing characteristic (sufficient but not necessary) of systems containing unequal amounts of corresponding enantiomers. An enantiomer causing rotation in a clockwise direction (when viewed in the direction facing the oncoming light beam) under specified conditions is called dextrorotatory and its chemical name or formula is designated by the prefix (+)-; one causing rotation in the opposite sense is laevorotatory and designated by the prefix (−)-. Materials with optical activity also exhibit other chiroptic phenomena.
taxonomic category between class and family
A taxonomic order represents a group of organisms that although differing quite a bit among themselves still have a large degree of characteristics in common.
specification for an individual living entity that can react to stimuli reproduce, grow, and maintain homeostasis
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.56, Figures 17 and 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 6.9.4, 6.9.5
specification for a fraction of a constituent of an individual living entity of anatomical origin of source material within an organism
Many complex materials are fractions of parts of plants, animals, or minerals. Fraction elements are often necessary to define both substances and specified group 1 substances. For substances derived from plants, fraction information will be captured at the substance information level (e.g. oils, juices and exudates). Additional information for extracts, such as extraction solvent composition, will be captured at the specified substance group 1 information level. For plasma-derived products fraction information will be captured at the substance and the specified substance group 1 levels. If there is a fraction, the class 'fraction description' is mandatory.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figures 17 and 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.12
A fraction in the context of ISO 11238 is a fraction of a part of an organism, although 'part' can be a whole organism. It is a result of a fractionation process, and is specific to the part.
classifier and code for the specific type of the material constituting the organism fraction
Lipid; Phospholipid; Protein; Nucleic acid; Herbal; Liquid/Dry Herbal extract; Herbal part; Biological fluid; Herbal extract; Liquid Herbal Extract; Dry Ethanolic Extract; Herbal, Leaf; Botanical, Herbal, Polysaccharide
For Herbal preparations, the particulars of the extracts (liquid/dry) are described in Specified Substance Group 1.
When the herbal substance is derived from a fraction of the plant, the description of the fraction is required.
unique identifier associated with the source material parent organism
The substance Ginkgo biloba L. Leaf has an Organism ID belonging to the Organism Ginkgo biloba L.
This ID might or might not be the parent ID of the substance.
For Herbals, this element shall be Mandatory.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 17
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.4, Figure 19
organism accepted scientific name based on the organism taxonomy
Ginkgo biloba L.; Harpagophytum procumbens (Burch.) DC. ex Meisn.
For Herbals, this element shall be Mandatory. The accepted scientific name for plants is provided by Kew Gardens' Medicinal Plant Names Services (MPNS). The names for other organisms will be provided by other authoritative sources.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.5, Figure 19
specification for an entity of anatomical origin and location of source material within an organism
cartilage, root and stolon; whole plant is considered as a part, aerial part of the plant; leaf, tuberous root, whole animal, venom, intestinal mucosa
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.5.7 and Figures 17 and 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.11
An organism 'part', which in some cases may be a whole organism, represents the part of an organism that is harvested. For example, for flu vaccines, the envelope part of the virus is separated and then fractionated for use in the vaccine.
identifier and code for a constituent of an individual living entity of anatomical origin of source material within an organism
Depending on the Source Material Type values (e.g. human/mammalian or plant) the relevant controlled vocabulary applies (e.g. organism or plant). A controlled vocabulary for plant parts is maintained by Kew Gardens Medicinal Plant Names Services.
classifier and code for the detailed anatomic location when the part can be extracted from different anatomical locations of the organism
For cartilage: knee, elbow, stomach, shoulder
When multiple alternative locations may apply, the part description (OrganismPart) class will be repeated for each value.
Applicable only if 'Source Material Type' is human or mammalian. Not applicable for Herbals.
classifier specifying the orientation and possibly connection points between structural repeat units
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.2
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.6.3, 7.6.4.3, 8.1.7.7 and figures 20, 34, 35, 37
named expression of a numeric, textual or amount value or range that is input to some method or function, or states metadata or qualifiers about some characteristic
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.6.3, 7.6.4.3, 8.1.7.7 and Figures 20, 34, 35, 37
name of a parameter that is unique in the context where the parameter is applied
specification indicating the quality of a substance or specified substance
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.33 and 8.5.3
Grade shall be indicated for both Specified Substance Group 3 and Group 4.
classifier for a specification indicating the quality of a substance or specified substance
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 8.3.7.10.5.2.3 and F.3.7.4
name in accordance with the pharmacopeia
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 32
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause F.3.7.4
major division of a biological kingdom, consisting of closely-related classes
Phylum represents a basic fundamental pattern of organization and, presumably, a common descent.
characterization of matter (or a specification thereof) based on physically observable properties of the matter
ISO 11615:2017 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated medicinal product information, clause 9.6.2.21
Such properties are usually characterized by specific or ranges of quantity values, but can be also more complex properties such as statistical distributions or a match with some reference spectrum.
good that embodies the qualitative and quantitative composition of a product as contained in the packaging of the medicinal product
method of modification where no new covalent bonds are formed
individual living entity that can react to stimuli reproduce, grow, and maintain homeostasis
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.56
fraction of a constituent of a living entity of anatomical origin, i.e., of an organism, from which source material is derived
entity of anatomical origin and location of source material within an organism
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.84
Keet, C.M. A core ontology of macroscopic stuff. 19th International Conference on Knowledge Engineering and Knowledge Management (EKAW'14). K. Janowicz et al. (Eds.). 24-28 Nov, 2014, Linkoping, Sweden. Springer LNAI vol. 8876, 209-224.
Keet, C.M. Relating some stuff to other stuff. 20th International Conference on Knowledge Engineering and Knowledge Management (EKAW'16). Springer LNAI, 19-23 November 2016, Bologna, Italy. (in print)
matter of defined composition that has discrete existence, whose origin may be biological, mineral or chemical
A substance can be a moiety. A moiety is an entity within a substance that has a complete and continuous molecular structure. The strength of a pharmaceutical product is often based on what is referred to as the active moiety of the molecule, responsible for the physiological or pharmacological action of the drug substance. Chemically, the active moiety of a stoichiometric or non-stoichiometric substance molecule is considered that part of the molecule that is the base, free acid or ion molecular part of a salt, solvate, chelate, clathrate, molecular complex or ester.
substance containing multiple related entities
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.62
Polydisperse substances include polymers, mixture and structurally diverse material isolated from a single source. Chemical substances, proteins and nucleic acids with defined sequences are not described as polydisperse substances.
classifier that indicates the nature of the polymer substance
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.4.1 and Figure 29
classifier that indicates the geometry of the polymer substance
linear, branched, cross-linked, network, dendritic, star, comb, brush
specification that identifies and quantifies the starting materials, which are the monomer(s) used in the synthesis of the polymer
classifier for the type of the starting material
Chemical substance, Biological substance
single polydisperse substance that contains structural repeat units linked by covalent bonds
Polymers containing polyethylene glycol structural repeat units are defined based on either degree of polymerization or molecular weight. A generic polyethylene glycol substance is not defined as a substance because of the wide variation in the functionality of these types of materials and safety concerns related to the degree of polymerization.
Monodisperse proteins and nucleic acids with defined sequences shall not be defined using the polymer substance elements.
Polymers shall be defined using a combination of controlled vocabularies and representations of the molecular structure of the structural repeat units, substituents that are attached to the structural repeat unit, which are described as either fragment or moiety modifications, molecular weight or the polydispersity of the material. The degree of polymerization, monomer description, polymer starting material used to synthesize synthetic polymers or copolymers, the source material for naturally derived polymers, polymeric end groups, and physical or biological properties shall also be captured when known and needed to distinguish material. Polymers shall be defined to the level of specificity needed to distinguish materials, and broad polymeric definitions shall be discouraged.
Values for polymer class would include homopolymer, copolymer; values for polymer geometry would include linear, branched, cross-linked and network or dendritic; values for copolymer sequence type would include random, statistical, alternating, periodic, block, mixed, graft or cross. Dispersity is usually determined from the ratio of the weight average molecular weight to the number average molecular weight. Properties such as viscosity, light scattering or sedimentation velocity, which are indicative of molecular weight, and biological properties such as enzymatic inhibition can also be distinguishing properties.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.63 and 7.6
preservative ingredient
role of an inactive ingredient added to delay the risk of the product's spoiling
role of material essential to the manufacturing process that is not incorporated into the resultant material
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.5.5, figure 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause G.3.11
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, figures 19-24
name associated with the biological, physical or chemical characteristic of a substance
viscosity, pH, cell surface antigen, spectra, pKa, UV absorption maxima, isoelectric point, relative density, Percent MenA Polysaccharide eluted before KD = 0,50
A fully defined coded concept shall always be provided.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.11
biological, physical or chemical characteristic associated with a substance
The acid value of olive oil, refined is necessary to distinguish the substance from olive oil, virgin. The acid value of olive oil refined must be 10 times lower than the value of olive oil, virgin.
The pH of magnesium aluminometasilicate is necessary to distinguish low and high pH substances.
Viscosity is used to distinguish many polymers and should always be reported if known.
Properties can have values that are quantitative, semi-quantitative or qualitative. For semi-qualitative values, a consistent scale should be used. For example, for chemical substances; elemental analysis, mass and NMR spectra can be very helpful in determining whether two materials are different chemical substances and also in verifying that the their molecular structure is correct. Solubility information, melting, boiling and critical points, partition coefficients (logKow), and pKa values should also be supplied if known.
This information can be essential for the definition of each type of substance when structural elements are not sufficient to distinguish between similar substances.
classifier indicating the nature of the property of the substance
physical, chemical, enzymatic, immunological
Each property shall be provided with a fully terminologically defined concept for measurements. Such definition would include any necessary 'types' such as this.
classifier that indicates the nature of the protein sequence
The protein descriptive elements will only be used when a complete or partial amino acid sequence is available or derivable from a nucleic acid sequence.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.2 and Figure 26
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.4
single substance with a defined sequence of alpha-amino acids connected through peptide bonds
A protein consists of one or more chains with a length of more than 40 amino acids. A peptide is defined as a linear sequence consisting of 2 to 40 amino acid residues.
Mixtures of proteins, such as immunoglobulins, that have a large number of individual proteins with diverse sequences will be described as structurally diverse substances.
Synthetic peptides and proteins with defined sequences, recombinant proteins and highly purified proteins extracted from biological matrices are described as protein substances. Sites of glycosylation, disulphide linkages and glycosylation type (e.g. fungal, plant, anthropoid, avian mammalian, human) are defining elements of protein substances, when known. A graphical molecular structure is also included in the definition of all peptides of 40 amino acid residues or less.
The absolute configuration at the a-carbon atom of the a-amino acids is designated by the prefixed small capital letter D or L to indicate a formal relationship to D- or L-serine and thus to D- or L-glyceraldehyde.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.68
linear sequence of amino acids linked through peptide bonds
The Protein Subunit information shall be provided when the finished protein is a complex of multiple sequences; subunits are not used to delineate domains within a single sequence. Subunits are listed in order of decreasing length; sequences of the same length will be ordered by decreasing molecular weight; subunits that have identical sequences will be repeated multiple times.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.6 and Figure 26
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.68, 7.4
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997)
PAC, 1994, 66, 2513. (Nomenclature for radioanalytical chemistry (IUPAC Recommendations 1994)) on page 2518
nuclear decay in which particles or electromagnetic radiation are emitted or the nucleus undergoes spontaneous fission or electron capture.
PAC, 1994, 66, 2513. (Nomenclature for radioanalytical chemistry (IUPAC Recommendations 1994)) on page 2524
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, section 7.2.2 and figure 14
informative reference details for a substance that may include classification, additional relationships and target information (for active substances)
Genes from which proteins are derived, target information and codes from code systems also constitute reference information for which the ISO 11238 specification provides a consistent structure to capture and link to a substance. Classification systems such as the WHO ATC and the United States Veterans Administration NDF-RT, which code classification information for substances, are particularly important. Target information is important for monoclonal and polyclonal antibodies and small molecules directed against specific molecular targets.
Reference information shall be captured for all types of substances and specified substance group 1.
The ISO 11238 standard does not provide any guidance on the classification of pharmacological effects or the determination of the putative targets for any substance or specified substance. It does allow for the capture of such information if available and provided. This information shall not affect the generation of a new unique identifier, i.e. it is not defining.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.4 and Figure 16
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6 and Figure 8
physical or digital reference that provides more information about a topic
All data elements associated with a substance or specified substance should have a reference source. These sources could be regulatory submissions, publications by naming authorities such as INN or USAN, pharmacopoeias, books, journals, web sites, meeting materials or public databases such as chemical abstracts. A source can refer to multiple data elements and a given element can have multiple sources.
unique bibliographic citation for a reference source
Literature reference: Encycl. 3: 429 (1792), WHO Drug Information Vol. 25, no 3, 2011 Recommend INN: list 66
A citation should be captured for a literature reference. The specific format for a given citation may be defined at regional level.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.4
classifier indicating a broad category for the source in which the data elements were found
Each reference information type should be associated with a class. The class will be automatically associated with each type of information.
Need not be entered as the value is dependent on the Reference Source Type.
classifier for a reference source indicating that the source is domain and topic-specific literature
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.3
reference source class - official name source
classifier for a reference source indicating that the source is an official, jurisdiction-specific source for an official name
reference source class - other name source
classifier for a reference source indicating that the source of information about a name is not an official, jurisdiction-specific source for that name
reference source class - public database
classifier for a reference source indicating that the source is a publicly available database
reference source class - regulatory submission
classifier for a reference source indicating that the source is a regulatory submission
classifier for a reference source indicating that the source is a web site
physical or digital document that provides more information about a topic
reference source document classification
classifier indicating a category within a given classification scheme for the reference source document
Chemical structure, NMR spectra, Mass Spectra, In-house/Batch release specification, Plasma Master File (PMF)
A classification system will be also developed for documents. The classification system will indicate the type of information contained within the reference document based on a terminology for the classification of reference source documents.
The reference document should be classified according to the information contained within.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.7.5
unique identifier for a reference source document
classifier indicating the type of document associated with the reference source document
Pharmacopoeial monograph, Regulatory submission, Journal article, Release specification, In-house specification, Text file
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.7.3
unique identifier for a reference source
IND number, Recommended INN list; PMID (PubMed Identifier)
Many sources such as regulatory submissions, INN lists and others should be associated with a number or ID. The ID should be captured.
classifier indicating the type of source in which the data elements were actually found
BP, ChemID (NLM), Ph.Eur., USP/NF, IND (Investigational New Drug), Recommended INN List, ITIS, JAN, Journal, JP, KEGG, Martindale, NDA, Personal Care Products Council (PCPC), PubChem, USAN, USP, Web Page, CAS Registry, FDA Global Substance Registration System (FDA GSRS), WHO Collaborating Centre for Drug Statistics Methodology (WHOCC), Chemical Book, Orange Book, Marketing Authorization Application (MAA), WHO/IUIS Allergen Nomenclature, UniProt, Plasma Master File, Homeopathic Pharmacopoeia
All reference sources shall be associated with a type. The type shall actually identify the source of the information if it is a public database or naming authority. For official names and defining information, the primary source should be used if available. A single source can be used for many data elements. Public databases particularly those of official naming bodies, regulatory submissions, manufacturer's technical specifications, scientific journal articles and pharmacopoeias are all sources that can be used.
All names should have at least one source and hence source type. When the Reference Source Type is a Pharmacopoeial monograph, no reference has to be made to the version. The reference made (for example to Ph.Eur., USP, or JP) shall comply with the latest (current) and valid edition.
context that reflects a regulatory reporting viewpoint
Certain definitions used in the IDMP standards appear to be specific to regulatory reporting, which differ with the perspective of a chemist (scientist) performing analysis. In such cases in this ontology we will attempt to capture both perspectives and identify distinctions to limit ambiguity.
description where in a substance a modification is done
lysine; reducing end of Oligosaccharide; ε-amino, α-amino, guanidinyl, secondary amino, and hydroxyl groups (in decreasing order of reactivity) of amino acids residues of proteins
It may be known that lysine residues are modified but the particular lysine in the sequence may not be known. It should be captured for both specific and non-specific modifications, e.g. sizing carbohydrate polymers by hydrolysis.
The residues of modification can be specific to a type of residue, optionally at a specific site, in a molecular entity, non-specific or random.
Note that because there may be additional values, over and above those specified, an equivalence to a list of the valid values is not appropriate.
residue modified - non-specific modifications
code for non-specific residue(s) of modification
code for random residue(s) of modification
role of material that is the result of a manufacturing process
Resultant material may be the starting material of the next process step or the final material or actual specified substance.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.70 and clause 8.5.5, Figure 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause G.3.13
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14, clause 7.2.1, clause A.2.3
specification for an unambiguous linear representation of chemical or molecular structures using ASCII characters
It is predominantly used by Daylight Chemical Information Systems Inc., although an open source version has been recently developed. Canonical smiles is a SMILES string that is unique for each structure and can be used to ensure that duplicate structures are not entered into a database.
Other linear representation forms for chemical structures include SYBYL line notation (SLN) and the older Wiswesser Line Notation, which was the first line notation for the representation of chemical structures. These other formats are not currently in wide use.
Chemical Entities of Biological Interest Ontology, see http://purl.obolibrary.org/obo/CHEBI_24866
National Cancer Institute Thesaurus, see http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C822
ionic substance formed from the neutralization reaction of an acid and a base
Salts are ionic compounds composed of cations (positive ions) and anions (negative ions).
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.71
context that reflects the viewpoint of subject matter experts that are scientists, including but not limited to organic chemists
substance that specifies a single representation or set of descriptive elements for a given class of substances
A single substance can be described using one or more of five types of elements: chemical, protein, nucleic acid, polymer or structurally diverse substances.
Racemates and substances with unknown, epimeric or mixed chirality can be defined as single substances because a single structural representation may be generated and the stereochemistry indicated as descriptive text.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.74
classifier for a single molecular entity
general high-level classification of the source material specific to the origin of the material
For structurally diverse substances, this class shall be mandatory.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.1
role of material from which a substance is derived, which is defined based on taxonomic and anatomical origins
Fresh plant material, herbal drugs and herbal preparations, including extracts with limited information, will all be captured as substances, defined using the elements of the structurally diverse substance type.
Human plasma-derived substances, allergens, vaccines and some homeopathic substances, when the homeopathic stock is derived from botanical or zoological material, will also be captured as structurally diverse substances and the source material will be a predominant element group.
Source material captures the taxonomic and anatomical origins as well as the fraction of a material that can result in or can be modified to form a substance. The Source material shall be used to define the structurally diverse and polymer substances isolated from biological matrices. Taxonomic and anatomical origins shall be described using controlled vocabularies as required.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.76 and clauses 7.2.5, 8.5.5, and Figures 17 and 30
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause G.3.14
Information defining the nature of the source material is required for naturally derived proteins and polymers (e.g. starch) and structurally diverse substances. For organisms belonging to the Kingdom Plantae the substance level defines the fresh material of a single species or intraspecies, the herbal Drug and the herbal preparation. For herbal preparations, the fraction information will be captured at the substance information level and additional information for herbal extracts will be captured at the specified substance group 1 information level.
classifier for the state of the source material when extracted
live, activated, inactivated, attenuated, conjugated, live (attenuated), cultured (killed), polysaccharide, natural-derived
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.3
classifier for the type of the source material based on a controlled vocabulary
bacteria, human, mammal, fungus, virus, plant, animal, grass pollen, arachnid, porcine
For vaccines, this subclause refers to the class of infectious agent.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.2
taxonomic group of organisms that differ from all other groups of organisms and that are capable of breeding and producing fertile offspring
Species refers to the Latin epithet of the species of the plant/animal; it is present in names for species and intraspecies.
For Herbals, this element shall be Mandatory. They shall be specified as a code from an appropriate taxonomy terminology (e.g., the Catalogue of Life, Kew Gardens Medicinal Plant Names Services for plants or NCBI Taxonomy ID).
number of discrete items of the same constituent in a constituency
the number of items in a container or collection
substance defined by groups of elements that describe multi-substance materials or specify further information on substances relevant to the description of medicinal products
A specified substance is generally a further specification of a substance that captures information on manufacture, specifications, physical form or multi-substance materials that are components of a medicinal product formulation.
This could include grade, units of measure, physical form, constituents, manufacturer, critical manufacturing processes (e.g. extraction, synthetic or recombinant processes), specification and the analytical methods used to determine whether a substance is in compliance with a specification. There are four different groups of elements that can be used to define a given specified substance and specific relationships between each group of elements.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.78, 6.2
structured arrangement of requirements or characterizations of physical substances that are bundled together to further qualify the definition of a specified substance
criteria for specifying the nature of material containing multi-substance material of diverse origin, physical and polymorphic forms of material as well as standardized herbal and allergenic extracts
Grouping of constituent substances is allowed for the definitions of many materials in commerce that are used in the formulation of medicinal products although the individual ingredients of a multi-substance material should be provided as much as possible.
In addition, extended information regarding plasma-derived substances sourced from a specific Cryopoor plasma or Cryoprecipitate flow will be defined as part of Specified Substance Group 1 based on the tests and acceptance criteria of the plasma sourced from a selection of the countries.
Solvents used in the preparation of herbal or allergenic extracts, specific marker or signature substances present in materials derived from biological matrices, the physical form of a substance when relevant, fraction information and any properties captured as characteristic attributes essential to the description of the material. Elements of micro-heterogeneity for proteins such as details of glycosylation and other post-translational modifications can also be captured at the Specified Substance Group 1 level as modifications.
The 'Constituent' element group shall consist of substances that are components of a multi-substance material, marker or signature substances present in botanical-, animal- or human-derived material and constituent substance(s) with the substance role of parent. In contrast to mixture substances, the amount of the above substances shall be captured.
There are two other element groups which are used to capture additional information about substances. The element group 'Characteristic Attribute' is used to capture various information depending on the substance type and the element group 'Attribute Parameter' is used to capture information of specific conditions on which the instance of the Characteristic Attribute is measured in combination with the element group 'Amount'.
criteria for specifying the manufacturer of either a Substance or a Specified Substance Group 1, along with minimal manufacturing information
For substance (active ingredients intended to be used in the medicinal product) the element 'Manufacturing Type', 'Production Method Type', 'Production System Type' and 'Critical Process Version Number' is always mandatory.
The Specified Substance Group 2 elements would allow the tracking of the substance to the manufacturer in a 1 to 1 relationship. This is important for biosimilar and other generic products. It also allows the distinguishing of synthetic peptides from recombinant peptides and the capture of the production cell lines.
The minimal manufacturing information shall include the overall production method type (e.g. synthetic, extractive, recombinant), limited production method description, production system type (e.g. cell line, plant or animal tissue) and production system (specific cell line). Critical Process Version Number shall be used to distinguish Specified substances that have undergone a major change in the Critical Process used in the manufacturing of the (specified) substance, e.g. a change which needs regulatory approval. The initial Critical Process Version Number shall be one and each subsequent number shall be increased sequentially.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.3
criteria for specifying the grade of the material along with the source that defines the given grade
Water is the parent substance for the Specified Substance Group 3 'Sterile Water for Injection' USP
For most active pharmaceutical substances, typical grades are USP, Ph.Eur. or JP. For herbal substances, the grades would be standardized, quantified and unstandardized (other).
Specified Substance Group 3 elements shall be used to distinguish specific Pharmacopoeial and technical grades of material.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.4
criteria for specifying the critical manufacturing processes, specifications and analytical procedures related to the test method(s), unitage, analytical procedures used for potency and purity determinations
The Specified Substance Group 4 information model consists of four parts: Detailed Manufacturing information, Grade information, Specification and Analytical Data.
The specific information described for Specified Substance Group 4 is often submitted in regulatory submissions in a diffuse manner that is difficult to capture and organize.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 8.5
stabiliser ingredient
stabilizer ingredient
role of an inactive ingredient added to to keep the mixture homogenic (e.g. prevent the phases of an emulsion to separate)
role of material from which the manufacturing process of the substance starts
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause G.3.16
This material is a building block which will be (partially) incorporated in the structure of the resultant product.
classifier indicating a condition of something that holds for some period of time
The concept of state typically refers to a fixed condition that does not change unless acted on via some process or external force. Condition and state are often used interchangeably, though condition sometimes implies a more dynamic situation.
relative spatial arrangement of atoms in 3-dimensional space within molecules
absolute, axial r, axial s, square planar 1, square planar 2, square planar 3, square planar 4, tetrahedral, octahedral 12, octahedral 22, octahedral 21, chiral, geometric, achiral, racemic, mixed
Stereochemistry is concerned with the 3-dimensional arrangement of atoms in molecules, and stereoisomers are isomers with no difference in connectivity or bond multiplicity, but whose atomic-spatial arrangements differ.
When the Substance type, as defined in is either chemical or polymer, this class is MANDATORY; for all other cases this class is CONDITIONAL.
ABSOLUTE, AXIAL R, AXIAL S, SQUARE PLANAR 1, SQUARE PLANAR 2, SQUARE PLANAR 3, SQUARE PLANAR 4, TETRAHEDRAL, OCTAHEDRAL 12, OCTAHEDRAL 22, OCTAHEDRAL 21; RACEMIC, MIXED, CHIRAL, ACHIRAL, ABSOLUTE, AXIAL, EPIMERIC, MESO, UNKNOWN, CIS, TRANS
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.80, clause 7.2.2 Figure 14
Stereochemistry is a structure. In most cases it is also a molecular structure, but the way stereochemistry is defined in IDMP it is not necessarily so because the list in IDMP includes 'racemic', which is a mereological property of a mixture and depends on the stereochemistry of its constituents. The stereochemistry of the molecule is the 3d spatial and topological structure. The stereochemistry can also be represented different ways, so one can define a stereochemical representation along with structural representation, but both are often represented together.
stereochemistry classifier indicating that the stereochemical description fully describes the spatial arrangement of the atom of a chiral molecular entity (or group)
The most common labeling method uses the descriptors R or S and is based on the Cahn-Ingold-Prelog priority rules.
Until 1951 it was not possible to determine the absolute configuration and configuration were indicated relative to glyceraldehyde with the D/L system.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.1, Table 53, clause B.6.5.1
stereochemistry classifier indicating that the molecule is not chiral
stereochemistry classifier indicating a chirality axis based stereochemistry where, using the Cahn-Ingold-Prelog (CIP) priority rules, ordering can be determined
stereochemistry classifier indicating a chirality axis based stereochemistry where, using the Cahn-Ingold-Prelog (CIP) priority rules, the priorities (from highest to lowest) of the substituent atoms exist in a clockwise direction
stereochemistry classifier indicating a chirality axis based stereochemistry where, using the Cahn-Ingold-Prelog (CIP) priority rules, the priorities (from highest to lowest) of the substituent atoms exist in an anti-clockwise direction
stereochemistry classifier indicating an object or molecule that is not superimposable on its mirror image
The classic description of chirality is the comparison of the hand in a mirror, because the mirror image is the opposite. A chiral molecule has one or more chiral centres.
stereochemistry classifier indicating that the functional groups (substituents) are on the same side of some plane
stereochemistry classifier indicating a particular kind of diastereomers that differ in their stereochemistry at only one chiral centre
The stereochemistry at all other chiral centres is identical.
stereochemistry classifier indicating that a molecule is a non-optically active member of a set of stereoisomers, at least two of which are optically active
Despite containing two or more stereocenters, the molecule is not chiral (achiral).
stereochemistry classifier indicating a mixture of substances with different stereochemistries or a combination of stereochemistries at different parts of the molecule
stereochemistry classifier indicating an octahedral molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the lowest priority donor atom directly across from (trans to) a priority 1 donor atom is also 1 and the priority of the donor atom across from (trans to) the highest priority atom in the plane perpendicular to this reference axis is 2
stereochemistry classifier indicating an octahedral molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the lowest priority donor atom directly across from (trans to) a priority 1 donor atom is 2 and the priority of the donor atom across from (trans to) the highest priority atom in the plane perpendicular to this reference axis is 1
stereochemistry classifier indicating an octahedral molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the lowest priority donor atom directly across from (trans to) a priority 1 donor atom is 2 and the priority of the donor atom across from (trans to) the highest priority atom in the plane perpendicular to this reference axis is 2
stereochemistry classifier indicating an equimolar mixture of two enantiomers
See example in ISO/TS 19844:2018(E) Figure B.17 racemic Amlodipine structure.
stereochemistry classifier indicating a square planar molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the donor atom directly across from the priority 1 donor atom is also 1
stereochemistry classifier indicating a square planar molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the donor atom directly across from the priority 1 donor atom is 2
stereochemistry classifier indicating a square planar molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the donor atom directly across from the priority 1 donor atom is 3
stereochemistry classifier indicating a square planar molecular geometry where the Cahn-Ingold-Prelog (CIP) priority of the donor atom directly across from the priority 1 donor atom is 4
stereochemistry classifier indicating a molecule in which the central atom is bound to four atoms that form the vertices of a tetrahedron and are described by the chirality symbols (R) and (S)
stereochemistry classifier indicating that the functional groups (substituents) are on opposing (transverse) sides of some plane
stereochemistry classifier indicating that the molecular geometry is not known
method of modification where the existing molecular structure is discretely modified (either covalent modification, ionic modification including salt and solvate formation or modification by chelate formation)
Amino Acid Substitution of the peptide/protein, Salt, hydrate, solvate formation, chemical substitution, moiety, amino acid sulphation, nucleic acid base substitution, Reductive Amination
Structural modifications are used to describe in principle covalent modifications or essential associations of moieties with a protein, nucleic acid, or structurally diverse material. Covalent modification for a protein, nucleic acid or structurally diverse material typically means an amino acid substitution, a C-/N-terminal modification of a protein or base or 5’-, 3’- modifications of nucleic acids. The tight and/or stoichiometric association of moieties to macromolecular material by ionic forces, chelate formation, van der Waals interactions, or dipole moment interactions are also considered structural modifications since they may affect the tertiary structure of the protein/peptide or are an essential element of the drug substance (e.g. a chelated radionuclide). When peptide or nucleic acid chains are tightly associated either through covalent bonds or strong non-covalent interactions (e.g. Factor VIII: Von-Willebrand Factor interactions, Watson-Crick base pairing) they will be described as subunits of the respective protein or nucleic acid.
classifier for a structural modification
constituent of the definition of a polymer substance that specifies and quantifies the repeated units and their configuration
The structure wherever possible should be representative of the structural repeat units that make up the polymer. The structure should be contained within brackets. The end-groups or an asterisk indicating connectivity to another structural repeat unit should be drawn outside the brackets. For random copolymers, each structural repeat unit should be drawn in the same structural representation, but not directly connected to each other. For block copolymers, the structural repeating units will be directly connected to each other. End-groups, when known, should also be attached to the structural repeat units. MolFile are the preferred format for the molecular structure of the repeat unit.
fundamental descriptor of a polymer typically derived from a monomer that is used to synthesize the polymer
The structural repeat unit shall have a distinct stoichiometric composition. However, if the substituents within SRU are variable the structural information of the substituents can be partially described e.g. SRU of polysaccharides sourced from biological matrixes (vaccines).
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.82 and 7.6
classifier that indicates how the quantitative amount of structural repeat units is captured
representation of the arrangement of atoms for describing chemical structures
Structural information is an essential element for all chemical substances, polymers and for other types of substances that have structurally definable elements or modifications. The representation should contain structural information in one or more of the standardized formats as indicated. A graphical image of the molecular structure should also be provided if available. A complete representation of the structure should be provided and is usually sufficient to define chemical substances.
Structural representations can be in a variety of formats or even multiple formats. The commonly used formats include molfile, SMILES, InChI, and cdx. Indication of a preferred structural representation may be defined at regional level. Although most chemical substances may be represented by a single unambiguous structural representation, there are also many substances that can be represented by multiple structural representations or as a mixture of single substances.
classifier for representing the arrangement of atoms for describing chemical structures
A structure can only be of one type. Field is mandatory when structural elements are present.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 14, clause 7.2.1, clause A.2.4
structural representation classifier indicating that the format of the representation is a linear, layered representation of a chemical structure, comprised of up to four layers: (1) constitutional - expresses pure connectivity of the atoms, (2) stereochemical - includes conventional C-atom sp2 and sp3 stereochemistry, (3) isotopic - enables isotopes to be distinguished, and (4) tautomeric - implements simple forms of rapid H-migration isomerization
structural representation type - InChIKey
structural representation classifier indicating that the format of the representation is a fixed length (25 characters) condensed digital representation of an InChI
structural representation type - molfile
structural representation classifier indicating that the format of the representation is a molfile
structural representation classifier indicating that the format of the representation is that of an unambiguous linear representation of chemical or molecular structures using ASCII characters
single polydisperse substance isolated from a single source that is a complex combination which cannot be described as a mixture of a limited number of single substances
Structurally diverse substances are defined based on immutable properties of a given material. Modifications that irreversibly alter the structure of the material, distinctive physical properties or components subsumed into the material, e.g. a gene in gene therapy substances, are defining elements for structurally diverse substances. Fractions derived from source material (oils/juices and extracts) are also captured in the definition. Protein mixtures containing a large number of diverse sequences such as polyclonal immunoglobulins are defined as structurally diverse substances.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.63
arrangement and organization of interrelated elements in a material object or system
Material structures include man-made objects such as buildings and machines and natural objects such as biological organisms, minerals and chemicals.
A structure defines common spatial, topological, mereological properties that are shared by material objects or systems. Structure is intrinsic to the thing it describes or defines.
Note that the term 'structure' is not explicitly defined in the standard, but molecular structure is defined using this concept, and the concept appears in various UML diagrams in the standard.
specification for matter of defined composition that has discrete existence, whose origin may be biological, mineral or chemical
A substance can be a moiety. A moiety is an entity within a substance that has a complete and continuous molecular structure. The strength of a pharmaceutical product is often based on what is referred to as the active moiety of the molecule, responsible for the physiological or pharmacological action of the drug substance. Chemically, the active moiety of a stoichiometric or non-stoichoimetrical substance molecule is considered that part of the molecule that is the base, free acid or ion molecular part of a salt, solvate, chelate, clathrate, molecular complex or ester.
Discrete existence refers to the ability of a substance to exist independently of any other substance. Substances can either be well-defined entities containing definite chemical structures, synthetic (e.g. isomeric mixtures) or naturally-occurring (e.g. conjugated oestrogens) mixtures of chemicals containing definite molecular structures, or materials derived from plants, animals, microorganisms or inorganic matrices for which the chemical structure may be unknown or difficult to define.
Substances are further described as single substances, mixture substances or one of a group of specified substances. Single substances are defined using a minimally sufficient set of data elements divided into five types: chemical, protein, nucleic acid, polymer and structurally diverse. Substances may be salts, solvates, free acids, free bases or mixtures of related compounds that are either isolated or synthesized together. Pharmacopoeial terminology and defining characteristics will be used when available and appropriate. Defining elements are dependent on the type of substance.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2
Note that while the IDMP standards require a substance name for all substances, the ontology deviates from this by making the name optional in the restriction on substance classifier. This is to enable mapping to various source repositories for substance information that do not necessarily provide names but whose defining characteristics include the molecular structure, which is typically more accurate.
classifier for the substance classifier indicating a subordinate level of the classification scheme
NDF-RT Mechanism of Action (MOA) or Physiological Effect
Many classification systems will have multiple subtypes of classification. This field will attempt to capture this information.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 16, clause 7.2.4.2
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.2.5
system for classifying substances based on their characteristics
ATC, NDF-RT (National Drug File – Reference Terminology), NCI, AHPA, MESH; Therapeutic Category of Drugs in Japan
Classification systems are typically based on molecular structure, chemical properties, pharmacological effects, mechanism of action, therapeutic targets or indication. Although most classification will be associated with an external classification system, ad-hoc classification of substances may be developed within this terminology as needed.
Classification systems such as the WHO ATC and NDF-RT, which code classification information to substances, are particularly important.
Substance classification terms should be based on a controlled vocabulary that is controlled by the system or type of substance classification. The system [ontology, or system that implements it] should be capable of capturing a variety of classification systems and each system should be identified. All active ingredients are typically classified in multiple systems. Ad hoc classification may be created as necessary.
There are a number of systems that classify substances based on chemical structure, pharmacological effect, organ system affected, mechanism of action or molecular targets. These classification systems are useful and this information, if available, should be provided and maintained as applicable.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.2
classifier for the substance classifier indicating the highest level of the classification scheme
Nearly all classification systems contain multiple levels. Type is the highest level or the initial level of the classification system.
The value is IMPLICIT and can be derived by the 'Substance Classification — Subtype' if available. Jurisdictional requirements should further define the appropriate level within a code system that should be used.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.2.4
classifier for substances based on their characteristics
code that denotes the substance classifier from the classifying code system
N0000175684 NDF-RT code for Oxycodone that maps to the mechanism of action classification. N02AA05 ATC code that maps to Oxycodone.
The code should be tied to the substance.
The classification code shall be part of an internationally recognized classification system.
classifier and code that specifies the domain associated with the substance classifier
Human pharmaceutical, human vaccine, animal drug, animal vaccine, food, food additive, colourant, pesticide, tobacco additive, flavour, excipient
sequence of characters denoting a registered code for a given substance that is associated with a publicly recognized code system
CAS Registry numbers, EC numbers, FDA UNII codes, EMA XEVMPD codes, ASK numbers, EPA Pesticide codes
These codes include Chemical Abstract Service (CAS) Registry Numbers, European Inventory of Existing Commercial Chemical Substances (EINECS), European Drug Codes (XEVMPD) and Japanese Drug Codes.
Codes typically facilitate mapping and linking of substances to a variety of information sources.
The actual code shall be captured using the same format that is used in the code system. Only codes associated with a code system shall be captured. The code shall be specifically associated with a given substance. Many public and non-public databases identify substances with a code and these codes can be very helpful in mapping substances to various systems. Codes shall always be verified against the source system. Different jurisdictions may require a code from a code system or multiple code systems to be associated and submitted with a substance.
Only codes from recognized code systems will be captured. The code should specifically link to a substance but need not uniquely link to substance. This code can also be a deprecated Substance ID generated based on ISO 11238.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.8
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.5
Note that although this element is encoded as CD.Code in the ISO/TS 19844 implementation guide, that code type does not exist in the ISO 21090 specification, and this it is modeled as a CD in the ontology.
constituency that defines some substance based on its relationship(s) to some other substance (ingredient) or moiety, potentially in some amount, in some context
The substance, triamcinolone acetonide is the parent (constituent) substance of the specified substance Group 1 substance, triamcinolone acetonide, micronized. In this example, the subject role is played by 'triamcinolone acetonide, micronized' and object role by 'triamcinolone acetonide'.
Constituent component is part of a mixture belonging to a homologous group of individual components, described as parent substances for the manufacture of an allergenic extract. In this example, the subject role would be played by the mixture, whose object role is played by multiple substances (ingredient roles).
Constituents can be impurities, degradants, extraction solvents, vehicles, active markers or signature substances, parent substances or single substances mixed together to form a multi-substance material.
Constituents shall have an associated role and amount at the Specified Substance Group 1 information model. Constituent specifications shall be used to describe components as well as limits on impurities or related substances for a given material.
From an implementation (mapping) perspective, substance constituency provides the basis for a node in the relationship 'substance in the role of a subject realizes an ingredient or moiety role played by some substance or moiety', where the object may have some amount, limit on impurities, or basis of strength, for example, in a given context. Qualifiers such as the context, purity requirements or limits, basis of strength, amont substance should be added to the constituency node, rather than to the roles.
registered identifier that is non-semantic, random and of fixed length with an internal integrity check
A unique identifier shall be assigned to approved and investigational substances, excipients and impurities, solvents, ions, fragments and moieties, each of which shall be defined as a Substance.
A variety of chemical and biological nomenclature systems have been developed that describe the pharmacological actions of drugs. Functional naming systems such as INN or USAN are valuable in either describing molecular structure or the biological actions of a substance. However, a unique identifier based on such classification systems may result in greater maintenance requirements because classification schemes often require broad ranges of expertise as well as a controlled terminology. Translation is also always a problem with any semantic system. Once a substance has been defined and assigned a unique identifier it is essential that this identifier be permanently associated with the substance. A substance shall only have one unique identifier. This will necessitate the generation of detailed rules to define substances that will be presented in the ISO/TS 19844 implementation guide.
Each substance and specified substance shall have only one permanently associated unique identifier (called respectively Substance-ID, resp. Specified Substance Group 1, 2, 3 or 4-ID) that shall not indicate the order of submission to the registration process. The Substance ID and Specified Substance Group 1, 2, 3 or 4-ID are per definition unique and therefore global.
The unique identifiers can be publicly available when the defining information along with the name or company code is publicly available in a single reference. The use of the identifier shall be royalty free.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.5
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4 and Figure 13
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3
name or company code associated with the substance
During the early stages of clinical development, the preferred term for a substance can be its company code. In later stages, an INN can be associated with the substance and become the preferred term for that substance.
At least one substance name or company code shall be associated with each substance. The element group 'Substance Name' consists of the following attributes: 'Substance Name', 'Substance Name Type', 'Language', 'Substance Name Domain' and 'Jurisdiction'. If the name is an official name, the naming authority used shall be identified by the 'Official Name Type' as well as the 'Official Name Status'.
It is anticipated that every substance will have a name in English. Synonyms can be associated with a substance. Translations of English names to other languages can also be accommodated. Language and Jurisdiction will be described using ISO standards.
Although ISO 11238 does not provide any guidance on substance nomenclature, it does provide a structure for the capture of names and codes that are used to refer to a substance. For the purpose of ISO 11238 there are at the moment sixteen types of names, e.g. Official names, systematic names, other names, brand names, company codes, homeopathic names, specified homeopathic names, plasma-derived names, Specified Substance Group 1, 2 and 3 names.
Names for a given substance and/or standardized names submitted by another party may be available in the substance terminology. Indication that a name is the preferred name or term by which a substance will be referred to in a given jurisdiction and domain may be presented in the terminology. This preferred term may vary depending on jurisdiction or domain or the state of development of a given substance.
classifier that describes the nature of the substance name from a pre-defined ISO 19844 code set
Official Name; Systematic Name; Scientific Name; Company Code; Other Name; Brand Name; Herbal Name; Homeopathic Name; Specified Homeopathic Name; Plasma-Derived Name; Preferred Name; Specified Substance Group 1 Name; Specified Substance Group 2 Name; Specified Substance Group 3 Name; Display Name, Common Name; Specified Substance Group 1, Display Name; Specified Substance Group 2, Display Name; Specified Substance Group 3, Display Name; Specified Substance Group 4, Display Name
A Substance Name shall always correspond to at least one and only one Substance Name Type. The Preferred Name is the name that describes at least all moieties of a substance and shall be used in all EU languages, e.g. Benzathine Benzylpenicillin tetrahydrate (Dutch: Benzathinebenzylpenicillinetetrahydraat). For the Substance (fresh) (e.g. Harpagophytum procumbens (Burch.) DC. ex Meisn., Root) the Substance Name Type shall be 'Other'. Specified Substance Group 1, 2 and 3 name types are used to guide the user with regards to which level the substance name belongs to e.g. water for injection – Ph.Eur. is a name having the substance name type: Specified Substance Group 3.
Official Name, Systematic Name, Scientific Name, Company Code, Other Name, Brand Name, Herbal Name, Homeopathic Name, Specified Homeopathic Name, Plasma-Derived Name, Preferred Name, Specified Substance Group 1 Name, Specified Substance Group 2 Name, Specified Substance Group 3 Name, Display Name, Common Name
substance name classifier for a name by which a company identifies a given substance typically for marketing purposes
substance name classifier for a name that is a commonly used name for a given substance
substance name classifier - company code
substance name classifier for a name associated with a given substance that is an internal corporate code
A company code may be used in cases where no official name is available and if it is associated with defining information and is found together in at least one single reference that is from a reputable source in the public domain (i.e. scientific journal, presentations or posters at scientific conferences, company publication, patent or published patent application, public databases such as STN from CAS).
substance name classifier - display name
substance name classifier for a name that is used in applications that show the name of the substance in some user interface
substance name classifier for a name of an herbal substance
substance name classifier - homeopathic name
substance name classifier for a name of a substance used in homeopathic products
substance name classifier - official name
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.2, B.4.27
substance name classifier for a name that is typically nonproprietary used in a given jurisdiction and domain to refer to a specific substance
INN: International Nonproprietary Name, also known as rINN, recommended International Nonproprietary Name or pINN, proposed International Nonproprietary Name or INNM, Modified International Nonproprietary Name published by WHO: World Health Organization: in accordance with rules.
The domain, jurisdiction, and authority that assigned the name (USAN, INN, JAN etc.) and the language of the name are also captured.
substance name classifier for a name associated with a given substance that is considered a synonym
substance name classifier - plasma-derived name
substance name classifier for a name for a plasma-derived substance
substance name classifier - preferred name
substance name classifier for a name that is considered to be the best choice in some context
substance name classifier - scientific name
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.2, 6.9.5
substance name classifier for a name that is the taxonomic name for an organism
The accepted scientific name for plants is provided by Kew Gardens' Medicinal Plant Names Services (MPNS). The names for other organisms will be provided by other authoritative sources.
substance name classifier - specified homeopathic name
substance name classifier for a name for a specified homeopathic substance
substance name classifier - specified substance group 1 name
substance name classifier for a name of a substance classified as a member of specified substance group 1
substance name classifier - specified substance group 2 name
substance name classifier for a name of a substance classified as a member of specified substance group 2
substance name classifier - specified substance group 3 name
substance name classifier for a name of a substance classified as a member of specified substance group 3
substance name classifier - systematic name
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.2, B.6.2
substance name classifier for a name that is typically be used for simple chemicals and structurally diverse materials where the definitions are based on a chemical structure or systematic taxonomic information
IUPAC name, CAS Registry Name and definitions of a Pharmacopoeial Monograph
For chemicals, these names are typically derived from IUPAC or CAS systems of nomenclature. From the systematic names of chemicals, a molecular structure can typically be derived and the name can be checked by a number of chemical drawing programmes that convert a given name to a molecular structure.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.4
classifier that specifies when and for what purpose the name is to be used
The terms DRUG and BIOLOGIC could be used in Japan and the US as official name domain. In the EU the term MEDICINE may cover the name of many substances that would be either DRUG or BIOLOGIC in the US and Japan.
All substance names can have at least one domain. This is useful to differentiate different names for the same substance as used for a drug active ingredient as opposed to a food colour additive. The domain and the actual name of a domain will vary according to jurisdiction.
reified relationship from a given substance (or physical substance or moiety) to another substance (or physical substance or moiety) based on their characteristics and/or predefined rules
Example: the active moiety of the salt amlodipine besilate hydrate (1:1:1) is the related substance amlodipine. The salt amlodipine besilate hydrate contains 69.8 % w/w of amlodipine. Therefore, the equivalence factor is 0,698, meaning 10 mg amlodipine besilate hydrate salt corresponds to 6,98 (approx. to 7 mg) amlodipine active moiety.
Relationships between substances such as the relationship between a salt form and its active moiety or parent substance should be captured. These relationships are often essential to the description of medicinal products, the basis of strength and the classification of substances. These relationships are often obvious and rules will be developed for specifying substances involved in each type of relationship. For example, the active moiety of all sodium salts would be the free acid, conversely the active moiety of a hydrochloride salt would be a free base.
The Equivalence Factor is captured by the element group Amount in combination with the element group Substance Relationship as Amount Text.
The Equivalence Factor shall be ≤1,00. It is formed by dividing the molecular weight of the (parent) substance (active moiety)/molecular weight of the corresponding salt or salt hydrate or hydrate.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.3 and Figure 8
code that denotes the actual connection between the two substances which may be different for different kinds of relationships
parent, active moiety, salt, parent molecule to salt/solvate, parent molecule to co-crystal, salt to parent, hydrate to parent, parent substance to salt-hydrate, radiolabelled, prodrug, metabolite, impurity, enantiomer, starting material, processing material, resultant material, polymer to polymer, protein to polymer, polymer to protein, protein to protein, parent polymer to polymer
There are a variety of different relationships that are possible but for the identification of medicinal products the most important relationships are between a substance, its active moieties, the basis of strength and constituents in herbal and other complex substances. Parent and salt-solvate relationships and relationship of drug substance to its metabolites and impurities are also important although not essential for the description of a medicinal product. If there are known relationships between substances the relationships should be provided and maintained. The parent-active moiety relationship may be essential in describing medicinal products.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.3.3
code that classifies the connection between the two substances based on the interaction between them
ionic, Van der Waals interaction, adjuvant absorption agent, sized polymer, hydrolysis, covalent attachment
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.3.4
functional role played by a substance in another substance or that is part of or used in the preparation of some manufactured item, or pharmaceutical product, medication, or drug
A pharmacological role is related to the composition, properties, or action of a substance or ingredient in another substance or pharmaceutical product. It covers adjuvant and expedient, which are roles played by the substance components in a pharmaceutical product, but it can also be used for treated disease, patient, packaging and routes of administrations, all of which are roles that are studied in the science of pharmacology and have an impact on the drug's effects.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2.1, Figure 5 and Table 2
classifier that describes the nature of the substance from a pre-defined ISO 19844 code set
Chemical, Protein, Nucleic acid, Polymer, Structurally Diverse, Mixture
For each substance type, a qualification is possible, e.g. Structuraly Diverse (Plasma-derived), Structurally Diverse (Herbal Substance), Structurally Diverse (Herbal Drug), Structurally Diverse (Allergen Substance), Polymer (Biopolymer), Protein (Recombinant), Protein (Naturally-derived), Protein (Allergen, Naturally-derived), Chemical (Mineral, naturally occurring substance), Mixture (Homologous Group of Allergen Source Material), etc. In these cases, the qualifier shall also be captured at the Substance Name Type attribute described in and shall always coupled with the substance name. Example: Substance Type: Structurally Diverse Substance Name Type: Plasma-derived Substance Name: Human Albumin, Plasma-derived (see also ) In all these cases, a new ID shall be issued, that is, 'Human Albumin, Plasma-derived' shall have a distinct identifier from 'Human Albumin, Recombinant'.
Chemical, Protein, Nucleic Acid, Polymer, Structurally Diverse, Mixture, Specified Substance Group 1, Specified Substance Group 2, Specified Substance Group 3, Specified Substance Group 4
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.11
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause clause 6.2.1, Table 2
classifier for a type of substance that can be described as a stoichiometric or non-stoichiometric single molecular entity and is not a protein, nucleic acid or polymer substance
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.44
classifier for a type of polydisperse substance that is a combination of single substances isolated together or produced in the same synthetic process
substance type classifier - nucleic acid
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.54
classifier for a type of substance that can be defined by a linear sequence of nucleosides typically linked through phosphate or phosphate-like diester bonds
classifier for a type of polydisperse substance that contains structural repeat units linked by covalent bonds
classifier for a type of substance with a defined sequence of alpha-amino acids connected through peptide bonds
substance type classifier - specified substance group 1
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.78
classifier for a substance defined by groups of elements that describes multi-substance materials or specifies further information on substances relevant to the description of Medicinal Products
substance type classifier - specified substance group 2
substance type classifier - specified substance group 3
substance type classifier - specified substance group 4
substance type classifier - structurally diverse
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.83
classifier for a type of polydisperse substance isolated from a single source that is a complex combination which cannot be described as a mixture of a limited number of single substances
short chain carbohydrate molecule that has hydroxyl groups attached to each carbon atom unit with the exception of one carbon that has a doubly-bond aldehyde or ketone oxygen
As a chemical term, 'sugar' typically refers to carbohydrates of the general formula Cn(H2O)n.
Medical Subject Headings (MeSH, see http://purl.bioontology.org/ontology/MESH/D000073893
In the context of the ISO 11238 standard, the term 'sugar' is used to mean 'sugar or sugar-like entity'.
something that a substance is known to interact with and the interaction results in a biological effect or transformation
For monoclonal antibodies, the target shall always be provided. For other types substances, the target may be provided if known. Ideally the target is a substance with its own Substance ID. However, in specific circumstances, the target may be handled as a relationship between two substances.
Genes from which proteins are derived, target information and codes from code systems also constitute reference information for which [ISO 11238] provides a consistent structure to capture and link to a substance. Classification systems such as the WHO ATC and the United States Veterans Administration NDF-RT, which code classification information for substances, are particularly important. Target information is important for monoclonal and polyclonal antibodies and small molecules directed against specific molecular targets.
These targets can be therapeutic, metabolic, interactions postulated to result in toxicity or interactions of unknown effect. Targets are typically proteins, or complexes of proteins. The target may be a substance in its own right and ID shall be assigned and/or existing ID of a known system used (i.e. GenBank, UniProt) to refer to a target.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.4 and Figure 8
classifier associated with a target of an active substance
The therapeutic target would be HIV-1 protease when ritonavir is used in HIV-related therapy. The metabolic target is Cyp 3A4 and ritonavir is an inhibitor of this target. Ritonavir is also an inhibitor of P-glycoprotein, a drug transporter. In many combination products ritonavir is used strictly to inhibit Cyp 3A4/5 and transporter enzymes.
therapeutic, metabolic, toxic, transporter
The type is dependent on the substance and also to some extent the use of the substance. A given target-substance interaction can be of more than one type.
Type is a limited form of classification associated with a target of an active substance. Some targets can be both toxic and therapeutic; the choice is dependent on the dose (Km value) of a given substance.
Each target should be associated with a target type when the target can be classified.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.4.6 and Figure 8
interaction that may occur between a substance and its target
ranked category for the classification of an organism according to its suspected evolutionary relationships
taxonomic subdivision directly under phylum
Mammalia, Maxillopoda, Sauropsida. Ginkgoopsida
A taxonomic class represents a major group of organisms, e.g. Mammalia, Reptilia, Gastropoda, Insecta, etc., that contains a large number of different sublineages, but have shared characteristics in common (e.g. warm-blooded, fur, six legs etc.).
taxonomic category between order and genus
A taxonomic family consists of a group of organisms among which the differences are quite minor, e.g. Equiidae - horses and their relatives.
This is implied by the species and is referenced from an appropriate terminology/taxonomy, e.g. Kew Gardens Medicinal Plant Names Services for plants. Catalogue of Life typically captures complete taxonomy in a manner consistent with this standard.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.13
scientific organism classification system that describes the origin of source material in substances isolated from biological matrices
Substances of organic origin, such as plants and animals, should be defined simply by taxonomic information and the organism part. Taxonomic information, particularly the scientific name of an organism (usually a species, but may be a genus or an intraspecies), is essential for defining such substances in medicinal products.
Taxonomic information is captured to the species level for all polydisperse substances isolated from biological matrices, if such information is available and the source material is consistently derived from the species. Taxonomic family, genus and species along with the taxon author are necessary to identify the source organism. Kingdom, phylum, class and order are also captured when available. Intraspecific information (e.g. subspecies, strain or variety) is captured when the forms exhibit consistent differences in either material content or function.
The Kew Gardens Medicinal Plant Names Services (MPNS) should be the authoritative source for all scientific names of plants (see E.2.2 for further details). The expert opinion for fungi should be obtained from Species Fungorum (http://www.speciesfungorum.org/) which is managed and maintained by Kew Gardens. Taxonomic information for most other organisms is available through Catalogue of Life (COL, currently 1,600,000+ organsims, http://www.catalogueoflife.org/col/) and its 151 contributing source databases. The most notable contributors are Kew Gardens and the Integrated Taxonomic Information System (www.itis.gov). COL has integrated the source datasets into a common seven level taxonomic tree using an eight-kingdom model and includes intraspecifics where relevant. For organisms omitted in the above sources, NCBI taxonomy (http://www.ncbi.nlm.nih.gov/taxonomy) is the most useful source database. The higher levels of taxonomy are useful but all levels above family are not required for organism definition. The primary definition of organism is the combination of genus and species together with the describing author and family in that order providing validation. Intraspecific type, description and hybrid characteristics are also definitional where appropriate. The organism should be described as whole with no other characteristics. Because taxonomy is continuously changing, new organism identifiers should only be generated after analysing potential collisions with existing identifiers using the above public datasets and/or conferring with appropriate taxonomic experts. Developmental stage, part and viral strain characteristics should be associated with separate identifiers that refer back to the whole organism parent substance.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.88, 7.2.5
The NCI Thesaurus defines taxonomy as 'the theories and techniques of naming, describing, and classifying organisms, and the study of the relationships of taxa'.
relates a substance directly to an active moiety
indicates the kind of agent that caused the modification
relates a material specification to a another material specification, material classifier or substance, that is allowed to be alternatively used when manufacturing the material
relates something to an absolute or relative quantification of mass, volume or amount of substance
Note that this property does not have a superproperty because that superproperty depends on usage. In many cases, 'specifies' is the appropriate superproperty, but not in the case of a measurement of some physical amount of a substance.
indicates how a numeric amount is to be interpreted
provides a textual specification for an area of hybridization, if applicable, for double stranded RNA or DNA
Each residue shall be specified followed by a comma and space.
The number associated with the subunit followed by the number associated to the residue shall be specified in increasing order. The underscore '_' shall be used as separator as follows: 'Subunit_number Residue'.
Quantities, Units, and Symbols in Physical Chemistry, IUPAC Green Book, 2nd ed., p. 20
indicates the party responsible for the creation of a publication, document or research, including data
describes the party responsible for the creation of a publication, document, or of research, including data
The author of an organism species should be specified. The author year of an organism shall also be specified when applicable; refers to the year in which the first author(s) published the intraspecific plant/animal name (of any rank).
has average molecular formula by repeat unit
specifies representation of an (average) molecular formula from a polymer
The element shall be captured for polymers only. The structural repeat unit shall have a distinct stoichiometric composition. When the substituents within SRU are variable the information may not be provided.
describes the nature of the rules to be applied for a given class or element in cases where that element is conditionally required for conformance per the ISO 19844 guideline
specifies a site of c-glycosylation (tryptophan)
Position 45 of this Subunit, a Tryptophan
The consensus sequence for C-glycosylation is WxxW/F where the first tryptophan undergoes C-mannosylation.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figure 20
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.8
relates a protein subunit to the modification made at the c-terminal of the protein
relates a protein subunit to an identifier for the molecular fragment modified at the c-terminal of the protein based on the ISO 11238 Substance ID
If a C-terminal modification exists, this element becomes mandatory. The preferred name as specified in ISO 11238 is the default value. The value is implicit and derived based on the C_Terminal Modification ID.
relates a protein subunit to the name of the molecular fragment modified at the c-terminal of the protein
indicates the date on which the status of a substance code has changed
The date at which the code status is changed as part of the terminology maintenance.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.8, Figure 18
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.5.5
Any comment can be provided in this field, if necessary.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, Figures 16, 18, and 19-23
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.1 and Figure 8
indicates whether a given class or element is mandatory, conditional, or optional with respect to a given substance type or specified substance group for reporting information per the ISO 19844 guideline
indicates a link to the actual physical document associated with the description of a reference source document
The documents can be saved as PDF files or TEXT files. If the documents or data source contains structured data such as spectra, it can be transmitted in a standard format that can be visualized and searched.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.7.2
relates something, such as source material, to the country from which it was harvested or sourced
NL, DE, FR, ES, US. This is in line with Table G1 of the Annex G of ISO/TS 19844:2018(E), and it is the largest collection of countries
The country where the plant material is harvested or the countries where the plasma is sourced from as laid down in accordance with the Plasma Master File. For 'Plasma-derived substances' the attribute country of origin provides information about the countries used for the manufacturing of the Cryopoor plama or Cryoprecipitate.
This attribute is mandatory when the substance name type is herbal or plasma-derived. When the information for herbals is provided at the substance level it is not necessary to provide the same information again at the specified group 1 information level.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.8
indicates a nuclide produced as result of radioactive decay
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, chapter B.9
relates a substance to a formal specification of its molecular formula
Molecular formula is written as a sequence of pairs of atom symbol and stoichiometric number (see example below). This formal notation is essentially a code system. Specified according to the Hill system, i.e. first C, then H, then alphabetical.
The messaging requirements can dictate a specific electronic format for the molecular formula and the molecular formula by moiety.
Can be implicitly derived from the structure; Validity check for identity and structural representation. Molecular formula is not mandatory in the case of a large protein (e.g. more than 10k Da), a large nucleic acid or a large polymer. For small molecules up to molecular weight of 5 000 the unit should be g/mol; above that the Da/kDa is to be used.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.2
has defining molecular formula by moiety
relates a substance to a formal specification of its molecular formula by moiety
Can be implicitly derived from the structure; Validity check for identity and structural representation. For a salt/hydrate the molecular formula of the base or the acid and the salt/hydrate part are separated by a dot per moiety, e.g. Desmopressin Monoacetate Trihydrate: Molecular formula by moiety: C46H64N14O12S2.C2H4O2.3H2O.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.4
relates a substance to a formal specification of its molecular weight
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.3
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.5, Figure 10
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.1.4
indicates the number of moieties that define a substance (classifier) that contains complete chemical structures and definite stoichiometric ratios among moieties
The number of moieties specified should be provided. Non-stoichiometric chemical substances shall have at least two moieties. Each moiety shall be represented by a chemical structure.
The numeric value shall be always greater than or equal to 2; The value is automatically calculated (Implicit) based on the number of Moieties; if the numeric value is equal to 1, the class Moiety shall not be used.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.2 Figure 14
is classified by the relative spatial arrangement of atoms within molecules
When the substance type, as defined in is either chemical or polymer, this class is MANDATORY; for all other cases this class is CONDITIONAL.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2 Figure 10
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.2 Figure 3
indicates any arrangement and/or organization of interrelated elements in a specification for a substance
specifies a disulfide bond between two cysteine residues either on the same subunit or on two different subunits
'Subunit 1 position 10 — Subunit 2 position 16' refers to a disulfide linkage between the residue of cysteine in the position 10 and 16 respectively of the first and second subunit. A convenient shorthand such as 1_10-2_16 could also be used.
Disulfide linkages imply that two cysteines connect forming a sulfur to sulfur linkage. There are also instances where disulfide linkages can be formed through other modified or substituted acids or amino acids containing a thiol.
The position of the disulfide bonds in the protein shall be listed in increasing order of subunit number and position within subunit followed by the abbreviation of the amino acids involved. The disulfide linkage positions shall actually contain the amino acid Cysteine at the respective positions.
The values have to be separated with semi-colons as defined in the examples.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.4 and Figure 26
indicates the date on which something, such as an event, substance, or product, takes place or is effective
The date when the substance was effective should be provided in line with the ISO 8601 date format. This shall be defined when the substance is generated or modified.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.12.2
The effective date is mandatory from a version perspective in ISO 11238, but may be optional or conditional when used in conjuction with other concepts.
relates a nucleic acid subunit to the unique identifier of the five prime
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause and 7.3 and Figure 27
relates a nucleic acid subunit to the nucleotide present at the 5' terminal
The nucleotide present at the 5' terminal should be specified based on a controlled vocabulary. Since the sequence is represented from the 5' to the 3'end, the 5' prime nucleotide is the letter at the first position in the sequence. A separate representation would be redundant.
Implicit. If not specified in the available reference source this value shall be derived from the nucleic acid sequence.
provides information about the fraction of a plant part, or human plasma for fractionation
oils; juice; exudates; liquid or dry extract; polyclonal antibodies; serum; Cryopoor plasma; Cryoprecipitate, faecal fraction, body fraction; water soluble freeze-dried extract; water soluble extract; process flow 'N'
specifies the place/region where the plant is harvested or the places/regions where the animal source material has its habitat
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.9
relates a portion of a physical substance (or specification thereof) to one of the scattered molecular entities (atoms, ions or molecules) that the substance is composed of at the molecular level
This relation is used in formal definitions that use the molecular scope as means for defining matter. A specific molecular entity can not be identified and distinguished from others, so using the property in a data model is usually wrong.
Bittner, Thomas & Smith, Barry (2003). A Theory of Granular Partitions. In M. Duckham, M. F. Goodchild & M. F. Worboys (eds.), Foundations of Geographic Information Science. London: Taylor & Francis. pp. 117-151.
relation between a collective of granular things to its granular parts
A portion of water has granular part a water molecule.
A sack of rice has granular part a rice grain.
PAC, 1994, 66, 2513. (Nomenclature for radioanalytical chemistry (IUPAC Recommendations 1994)) on page 2520
for a single radioactive decay process, the time required for the activity to decrease to half its value by that process
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.7.4
links something, such as a molecular structure, to a specification for a linear, layered representation of a chemical structure
has IUPAC International Chemical Identifier
links something, such as a molecular structure, to a textual specification for a fixed length (25 characters) condensed digital representation of an InChI
has IUPAC International Chemical Identifier Key
provides a textual specification for a fixed length (25 characters) condensed digital representation of an InChI
has IUPAC International Chemical Identifier Key value
provides a textual specification for a linear, layered representation of a chemical structure
has IUPAC International Chemical Identifier value
relates a substance or product composition to an ingredient of that composition
This property should be used primarily in a manufacturing context where differentiation of substances or pharmaceutical products in a product from other elements that play roles in the manufacturing context is important.
relates a target to a kind of interaction it has with a given substance
describes strains, serotypes, varieties, cultivars and cell lines
Intraspecific information should be used to describe strains, serotypes, varieties, cultivars and cell lines. Often there is not a naming or taxonomic authority for this information. Standardized formats for this information may be developed. The actual intraspecific information should also be captured in the naming of these substances and synonyms should be maintained to help to identify intraspecific information and avoid duplication. For plants, the intraspecific description will be the variety or subspecies name from the Medicinal Plant Names Services portal, and for other organisms, such as animals, the appropriate taxonomy will be used.
is classified by an isotope substitution classifier
provides a textual indication of the orientation of the linkage
For nearly all naturally occurring nucleic acids the linkage is a phosphate group. For many synthetic oligonucleotides phosphorothioate linkages are often seen. Linkage connectivity is assumed to be 3’→5’. If the linkage is either 3’→3’ or 5’→5’ this should be specified.
relates an interconnection (linkage), registered as a fragment, to its unique substance identifier
relates an interconnection (linkage), registered as a fragment, to its registered name
A single name should be assigned to each linkage.
indicates the total number of heavy particles (protons and neutrons jointly called nucleons) in the atomic nucleus
relates a material specification or material to a another material specification, material classifier or substance that the material is made of
relates a material component specification to the type of component used for the material component
has maternal parent organism identified by
relates something, such as source material or a hybrid specification, to an identifier for a maternal organism
The identifier of the maternal species constituting the hybrid organism should be specified based on a controlled vocabulary. For plants, the parents aren't always known, and it is unlikely that it will be known which is maternal and which is paternal.
relates something, such as source material or a hybrid specification, to a name of a maternal organism
The name of the maternal species constituting the hybrid organism should be specified. For plants, the parents aren't always known, and it is unlikely that it will be known which is maternal and which is paternal.
HYBRID_SPECIES_MATERNAL_ORGANISM_NAME: ST
relates a substance (or physical substance) that has undergone a modification to the corresponding modification method (or prior modification)
relates a modification (or method) to an agent involved in that modification
relates a structural modification of a substance to the moiety that is applied in the modification
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10.3
describes the position of specific residue undergone to modifications
1_20; Protein unit 1, amino acid at position 20; C-Terminal removal
In case of N-Terminal modification and C-Terminal modification of a Protein subunit, modification is mandatory.
relates a modification (or method) to the function of the modification
antigen, linker, conjugate, inactivation, antigen priming, end-cap polymerization, sizing of Polysaccharide into Oligosaccharides, inactivation of antigen to reduce allergenicity
relates a structural modification of a substance to the molecular fragments that are modified
relates a substance directly to a moiety that defines it via a substance composition
relates a substance constituency to a role played by a moiety
relates an actual single substance to a formal specification of its molecular formula
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.7.3
relates an actual single substance to a formal specification of its molecular formula, where that substance has two or more moieties, specified such that the molecular formula of each moiety shall be described separated by a dot
relates a substance to its molecular weight
links something, such as a molecular structure, to a specification for a widely used, non-linear chemical structure file format
specifies a site of n-glycosylation, typically predicted from the amino acid sequence
Position 34 of this Subunit, an Asparagine; for a single subunit protein 1_34
The sequence NX(S/T) which indicates an asparagine followed any amino acid other than proline and then followed by either a serine or threonine will typically be a site of N-glycosylation; N-glycosylation is to be listed according to the protein sequence.
The position of that subunit shall actually contain an amino acid that can have N-linked glycosylation.
relates a protein subunit to the modification made at the n-terminal of the protein
relates a protein subunit to an identifier for the molecular fragment modified at the n-terminal of the protein based on the ISO 11238 Substance ID
If an N-terminal modification exists, this element becomes mandatory. The preferred name as specified in ISO 11238 is the default value. The value is implicit and derived based on the N_Terminal Modification ID.
relates a protein subunit to the name of the molecular fragment modified at the n-terminal of the protein
Pyroglutamic acid (pE), 3-Mercaptopropionic acid
has an amount expressed as non-numeric value
specifies the actual nucleotide sequence notation from 5' to 3' end using standard single letter codes
In addition to the base sequence, sugar and type of phosphate or non-phosphate linkage should also be captured.
Sequence of the letters G, C, T, A, and U
links a name or company code to the isotope it denotes
indicates the number of moieties that define a substance that contains complete chemical structures and definite stoichiometric ratios among moieties
indicates the number of diverse monomers used to synthesize the polymer
This number can be implicitly derived from the number of polymer starting materials.
indicates the number of arguments a given function takes or that are relevant conditions of some physical state of affairs
For thermal denaturation two parameters, temperature and time, are typically captured.
This number can be counted and is never explicitly represented. This value is calculated implicitly.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.10 and Figure 20
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.2.3 and Figure 15
indicates the number of diverse structural repeated units represented in the structure of the polymer
Homopolymers will only have 1 Structural Repeat Unit; copolymers will typically have more than 1.
indicates the number of linear sequences of nucleotides linked through phosphodiester bonds or amino acids linked through peptide bonds
For nucleic acids, if not specified in the reference source, the assumption is that there is 1 subunit. Subunits would be strands of nucleic acids that are tightly associated typically through Watson-Crick base pairing.
For proteins, although many proteins form multimeric complexes, particularly at high concentrations, subunits are typically either connected through disulfide linkages or other covalent linkages or have strong non-covalent interactions with defined stoichiometry largely independent of concentration. It is possible that the number of subunits can be variable.
This number is implicit and derived from number of nucleic acid or protein subunits.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 7.2 and 7.3, and Figures 26 and 27
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 7.4 and 7.5
specifies a site of o-glycosylation (serine, threonine, tyrosine, hydroxylysine, hydroxyproline)
The sites of O-glycosylation cannot typically be predicted from the sequence alone and are discovered through analytical methods. Sites may become identified at later stages in clinical development. The Substance ID typically should not change as new sites are identified but the version of the substance would.
The position of that subunit shall actually contain an amino acid with an OH group (i.e. serine or threonine or tyrosine).
indicates the date of official name change if known
The change date of the status of the official name shall be specified according to the ISO 8601 date format (the variant without any delimiters).
If official name status changes the date of the official change should be captured if known.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.6.3
relates an actual single substance to a formal specification of the ability of that substance to rotate the plane of vibration of polarized light to the right or left
indicates a radionuclide from which the nuclide was created through radioactive decay
relates a substance to its parent substance
relates something, such as source material, to an identifier for a parent substance
The substance ID of Ginkgo biloba L., Leaf
The Parent substance ID of the herbal drug Ginkgo biloba, Leaf is the substance ID of the substance (fresh) of Ginkgo biloba L. or Ginkgo biloba L. (Whole plant).
For herbal drugs, herbal preparations and vaccines this element shall be mandatory.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.6, Figure 19
relates something, such as source material, to a name for a parent substance
The parent substance of the Herbal Drug Ginkgo biloba, Leaf is the substance (fresh): Ginkgo biloba L., or Ginkgo biloba L. (Whole plant). The parent substance of Influenza A virus A/Christchurch/16/2010 (H1N1), NIB-74xp is Influenza A virus A/Christchurch/16/2010 (H1N1).
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.7, Figure 19
The parent substance of an herbal drug or preparation may be an organism rather than a 'substance' in the IDMP sense, in which case the range of this property should be the organism name rather than substance name. There may be cases, however, where the organism and substance are the same thing.
has paternal parent organism identified by
relates something, such as source material or a hybrid specification, to an identifier for a paternal organism
The identifier of the paternal species constituting the hybrid organism should be specified based on a controlled vocabulary. For plants, the parents aren't always known, and it is unlikely that it will be known which is maternal and which is paternal.
relates something, such as source material or a hybrid specification, to a name of a paternal organism
The name of the paternal species constituting the hybrid organism should be specified. For plants, the parents aren't always known, and it is unlikely that it will be known which is maternal and which is paternal.
HYBRID_SPECIES_PATERNAL_ORGANISM_NAME: ST
describes the role of the physical modification
indicates a description of the parameters that were used in the measurement of a property
For Viscosity, solvent concentration and temperature should be captured as a single entity.; Measured at pH range of 2,5 to 10,5; Measured at 20 °C and a pH of 7,1
Parameters are not elements that will typically be searchable, but standard formats for given property measurements may be defined.
indicates the substance identifier of a substance upon which a defining property depends
Solubility in Water, the Substance ID for Water shall be specified.
The identifier of the substance related to a defining property shall be described where applicable.
indicates the name used to identify a substance related to a defining property
cell surface antigens (the Substance ID for CD4 would be captured to defined CD4 positive cells)
The preferred term will be the default value implicitly derived from the Substance ID ().
specifies the order and identity of amino acids within a protein or peptide
Protein sequences will be represented by single letter Dayhoff codes and listed from the N-terminal to the C-terminal.
The sequence information shall be provided enumerating the amino acids from N- to C-terminal end using standard single-letter amino acid codes. Uppercase shall be used for L-amino acids and lowercase for D-amino acids. Transcribed proteins will always be described using the translated sequence; for synthetic peptide containing amino acids that are not represented with a single letter code an X should be used within the sequence. The modified amino acids will be distinguished by their position in the sequence.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clauses 3.67 and 7.4
specifies informative reference details that may include classification, additional relationships and target information (for active substances)
relates something (an expression, formula, a quantity value range etc.) to a magnitude expressed as range of numbers together with their unit(s) of measure (if applicable) as reference
indicates the type of source in which the data elements were actually found
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.2
indicates a URL in which the citation was found
In case the Reference source citation is a Web Page or Public Database, the URL should be provided.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.6
relates something, such as a substance relationship, to the specification for a substance, moiety, or organism, or to the corresponding matter, including a molecular entity or physical organism or substance that is the target of the relationship
relates something, such as an organism or substance relationship, to an identifier for that substance, moiety, organism, or corresponding matter
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6, 6.6.3.1 and Figure 8
relates something, such as an organism or substance relationship, to a preferred term or primary name for that substance, moiety, organism or the corresponding matter
The preferred term of the related substance is captured; this information is required when there is a 'Substance Relationship'; The substance name is implicit and derived from the Substance ID.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6, 6.6.3.2 and Figure 8
has a drawing perspective of a structure
describes the residue(s) in a substance that are modified by the modification
Lysine; non-specific modifications; Reducing end of Oligosaccharide; ε-amino, α-amino, guanidinyl, secondary amino, and hydroxyl groups (in decreasing order of reactivity) of amino acids residues of proteins.
describes the residues that contain a given sugar entity
1_1-1_20 would indicate that residues 1-20 of a given strand contain a particular sugar.
The residues that contain a given sugar shall be captured. The order of given residues will be captured in the 5'-3' direction consistent with the base sequences.
links something, such as a molecular structure, to a specification for an unambiguous linear representation of chemical or molecular structures using ASCII characters
has simplified molecular input line entry specification
provides a textual specification for an unambiguous linear representation of chemical or molecular structures using ASCII characters
has simplified molecular input line entry specification value
provides an 'enriched' string, a document or image representing the sequence
The element Sequence is always mandatory; the element Sequence Attachment may be provided based on jurisdictional guidance. Either the sequence is provided as ST or/and as an attachment as ED.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clauses 7.2 and 7.3 and Figures 26 and 27
indicates the length of a particular linear sequence
The sequence length is implicitly derived by the sequence description or from the linear sequences of amino acids contained in the subunit.
relates a polymer starting material (monomer) to the unique identifier assigned to the monomer
relates a polymer starting material (monomer) to its substance name
Ethylene Oxide; .BETA.-D-Glucopyranose; Propylene Oxide; .BETA.-L-Iduronic acid, Pyranose form; Deoxyguanosine 5’-Monophosphate; 5-N-acetyl-α-D-Neuraminic acid; Alpha.-D-Galactose
classifies by the type of structural modification
provides a description of the structural repeat unit
End-groups if defined can be attached to the Structural Repeat Unit. The Structural Repeat Unit shall be the largest repeating structural fragment.
has structural representation attachment
provides an attached file for complex data formats, e.g. CDX, MOLFILE
provides a textual specification for a structural representation
indicates any arrangement and/or organization of interrelated elements in an actual substance
relates a substance relationship to the substance, moiety, or physical substance that the relevant reference information is about
links a substance classifier to an element indicating a subordinate level of the classification scheme
links a substance classifier to an element indicating the highest level of the classification scheme
links a substance classifier to a classifier and code that specifies the domain associated with the substance classifier
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6.2.1
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3, Annex L
links a name or company code to the substance it denotes
Amoxicillin; Harpagophytum procumbens (Burch.) DC. ex Meisn., Root
The name or company code associated with the Substance shall be specified. For substances originated from Plants the Substance is always a single species, or intraspecies, or is occasionally a single genus. It will have a Name which is composed of: [Scientific genus/binomial/trinomial with Author] [Part(s)]. The scientific element of the name is usually a binomial, but may be a trinomial or a genus, as appropriate, together with the author of the name. The Name is not an official name in any pharmacopoeia or other legislation, and the inclusion of the author is to ensure that it is not confused with the official names for specified substances that are derived from a single species substance. It can be written in any language and its jurisdiction can be restricted using Official Name Status.
Mandatory all substances shall have at least one name or company code (also considered to be a Substance Name) associated with the substance.
Free text, multiple names allowed, each in its own element.
Note that while the IDMP standards require a substance name for all substances, the ontology deviates from this by making the name optional in the restriction on substance. This is to enable mapping to various source repositories for substance information that do not necessarily provide names but that define a substance based on its molecular structure, which is typically more accurate.
links a substance name to a classifier that specifies when and for what purpose the name is to be used
Biologic, cosmetic, drug, food, medicine, dietary supplement, homeopathic, mineral, zoological, allergen, botanical, vegetable oil, bacterial
Used if different names exist that are not appropriate to be used across all domains.
links a substance name to the classifier for that name
Every substance name shall have one name type. When a Substance has the Substance Name Type e.g. Other Name, but also an official name exists, which will be used then the Substance Name element group should be repeated with the Name referring to the Official Name and the Substance Name Type should be 'Official', see Table B.1. Official names are typically nonproprietary names used in a given jurisdiction and domain to refer to a specific substance. The domain, jurisdiction, and authority that assigned the name (USAN, INN, JAN etc.) and the language of the name are also captured.
Systematic names will typically be used for simple chemicals and structurally diverse materials where the definitions are based on a chemical structure or systematic taxonomic information. For chemicals, these names are typically derived from IUPAC or CAS systems of nomenclature. From the systematic names of chemicals, a molecular structure can typically be derived and the name can be checked by a number of chemical drawing programmes that convert a given name to a molecular structure. Brand names are names by which a company identifies a given substance typically for marketing purposes. Other names associated with a given substance are for instance common names. Company codes (also known as lab/laboratory codes or clinical trial codes) are also treated as names. They are assigned by a given company to substances in clinical or preclinical development.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.3.1
Polyethylene glycol is a name for a family of polymers, so it would not be an acceptable name for an individual substance. Polyethylene Glycol 1000 is an official name in the US for a polyethylene glycol polymer with an average molecular weight of 1000. In the European Union, the INN Macrogol 1000 would be an official name for the same substance. In the personal care products domain PEG-20 is the official name for the same substance and 20 refers to the average degree of polymerization.
For substances originated from Plants the Substance is always a single species, or intraspecies, or is occasionally a single genus. It will have a Name which is composed of: [Scientific genus/binomial/trinomial with Author] [Part(s)]. The scientific element of the name is usually a binomial, but may be a trinomial or a genus, as appropriate, together with the author of the name. The Name is not an official name in any pharmacopoeia or other legislation, and the inclusion of the author is to ensure that it is not confused with the official names for specified substances that are derived from a single species substance. It can be written in any language and its jurisdiction can be restricted using Official Name Status.
links a substance to a classifier that describes the nature of the substance as described in and in accordance with ISO 11238 definitions
indicates the index (ordering) of a particular linear sequence
Sequences are ordered by decreasing length. Sequences of the same length will be ordered by molecular weight. Subunits that have identical sequences will be repeated and have sequential subscripts.
indicates the unique substance identifier for the sugar or sugar-like component that makes up the nucleotide
For naturally occurring nucleic acids the sugar is typically either .beta.-D-ribose or .beta.-D-deoxyribose. The actual configuration of the sugar shall be captured.
indicates the name of the sugar or sugar-like component that makes up the nucleotide
Ribose, deoxyribose, 2,5-dihydroxy-morphilino
This is implicit and derived from the Sugar ID. The preferred name is the default value.
indicates the identifier for the target relation molecular entity upon which the substance acts
One Target ID should be specified. The target should be a molecular entity or a family of molecular entities. The target is usually a protein entity that the drug actually interacts with. Both therapeutic and metabolic targets and targets associated with toxicity should be captured.
The ISO 11238 Substance ID shall be referenced.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6, 6.6.4.1 and Figure 8
specifies the name of the target molecular entity upon which the substance acts
At least one name of the target shall be provided when target information is submitted. Target names will not be handled any differently than other substance names. If an active ingredient targets more than one target each target should be listed. In addition to names a list of codes associated with the target may also be used. GenBank and UniProt codes can be particularly useful for identifying and tracking targets.
ISO 11238 substance name implicitly derived from Target ID. A variety of names can be captured. A single name will be a preferred name and associated with the Target ID. At least one name of the target should be provided when target information is submitted.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6, 6.6.4.2 and Figure 8
relates something, such as a target, to the organism for which the active substance is targeted
At least one organism type should be associated.
relates something, such as a target, to a classifier for the organism for which the active substance is targeted
human, viral, bacterial, fungal, insect, helminth, malarial
Every organism should have a type that is maintained within this terminology. The organism type may also be used independent of the organism particularly for substances such as antibacterial which may be targeted against a wide range of organisms.
Note that the target organism type -may- be a taxon but more likely will be source material type based on discussion with the FDA on 2024-03-04. This is not clear in the ISO 19844 implementation guide and may be addressed in a future revision. Also, the diagrams in ISO 11238 and ISO/TS 19844 show a multiplicity of [0..1], but that does not agree with the note stating that at least one organism type should be associated.
links a target to a classifier associated with that target of an active substance
relates a nucleic acid subunit to the unique identifier of the three prime
relates a nucleic acid subunit to the nucleotide present at the 3' terminal
The nucleotide present at the 3’ terminal should be specified based on a controlled vocabulary. Since the sequence is represented from the 5' to the 3' end, the 5’ prime nucleotide is the letter at the last position in the sequence. A separate representation would be redundant.
NOTE If not specified in the available reference source this value is derived from the nucleic acid sequence.
describes the nature of valid values for a given class or element in cases where that information is encoded as a string rather than as a value domain per the ISO 19844 guideline
relates a linkage, bridge, or connecting element to something, such as a nucleic acid subunit, that it connects
relates a moiety to a substance for which it is the essential aspect, responsible for its pharmacological activity
specifies a reference and/or document attributed to the party
indicates whether the attribute described is a defining element for the unique identification of the polymer
indicates whether the substance relationship is a defining element for the substance's pharmacodynamic action
For example, if an enzyme has a strong binding with Substance A, then the relationship of Substance A with the enzyme (Related Substance) is defining information.
There are cases that the substance relationship is a defining element for the substance's pharmacodynamic action. For example, if an enzyme has a strong binding with Substance A, then the relationship of Substance A with the enzyme (Related Substance) is defining information.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.6, 6.6.3.5 and Figure 8
relates source material to the specification for a fraction of a constituent of an individual living entity of anatomical origin of source material within an organism
relates source material to a unique identifier associated with the source material parent organism
relates source material to an accepted scientific name associated with the source material parent organism based on the organism taxonomy
relates source material to the developmental stage of an animal, plant, algae, fungi, insect or micro-organism from which the source material is derived
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.9.10 and Figure 19
relates source material to the specification for a constituent of an individual living entity of anatomical origin of source material within an organism
indicates something that a granular molecular element is included in
indicates something that a granular element is included in
relates an ingredient to a substance or product composition that it is included in
relates something, such as a nucleic acid subunit, to something that connects it to something else
relates a moiety directly to a substance that it defines via a substance constituency
Note that this construct works fine with respect to the HermiT reasoner, but Pellet doesn't like it.
relates something in a moiety role (which may be a substance) to a constituency it is part of
is an extract of a homologous group of substances as a result of the same synthetic process
In order to distinguish a mixture (a substance consisting of 'closely related components' as a result from the same synthetic process) from a mixture substance being an extract of a homologous group of substances as a result of the same synthetic process - which may have related (allergenic) components - the value 'Yes' shall be specified.
relates a substance to a child/derived substance
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 6.4.1
indicates whether a reference source is publicly available
Company codes will only be released if the defining information is associated with the code in a public source such as Chemical Abstracts (CAS), a journal article, or a poster at scientific meeting attributable to the company.
Most reference sources other than regulatory submissions will be in the public domain. All regulatory submissions will typically be considered to not be in the public domain. If the reference source is in the public domain, the data elements referenced by the source could be made public. There may be a separate determination whether any portion of the record can be made public. This determination may vary depending on type of substance. Regardless, submitters of information should always explicitly indicate whether data should be considered confidential.
All regulatory submissions are considered not to be in the public domain. There may be an additional flag that determines whether any information can be released on a given substance.
Particular care is advised in the release of company codes. Although the company codes are frequently mentioned in the public domain the release of a company code associated with a Substance ID and the defining information should only be made if all of the defining elements are associated with the company code in a single source in the public domain. For chemicals, the chemical structure should be associated with the company code in the public domain. For proteins, such as monoclonal antibodies, names or company codes could be released to the public only if the target of the antibody is mentioned in the same public source as the name or code. A separate determination will be made as to whether the protein sequence is in the public domain.
links informative reference details that may include classification, additional relationships and target information (for active substances) to a substance (specification), moiety, or physical substance it describes
specifies something, possibly a target substance, moiety, or matter with which the source substance, moiety, or matter has some relationship
The active moiety of the salt amlodipine besilate hydrate (1:1:1) is the related substance amlodipine. The salt amlodipine besilate hydrate contains 69.8 percent w/w of amlodipine. Therefore, the equivalence factor is 0,698, meaning 10 mg amlodipine besilate hydrate salt corresponds to 6,98 (approx. to 7 mg) amlodipine active moiety. The Equivalence Factor is captured by the element group Amount in combination with the element group Substance Relationship as Amount Text.
The Equivalence Factor shall be less than or equal to 1,00. It is formed by dividing the molecular weight of the (parent) substance (active moiety)/molecular weight of the corresponding salt or salt hydrate or hydrate.
ISO/TS 19844:2018(E) Health informatics - Identification of medicinal products (IDMP) - Implementation guidelines for ISO 11238 for data elements and structures for the unique identification and exchange of regulated information on substances, clause 7.1.3
is a chemical substance that contains complete chemical structures and definite stoichiometric ratios among moieties
Stoichiometry describes if a substance can be represented as single covalent structural moiety or a salt or solvate with a defined and constant ratio of ions or molecules and solvents. In the case of a substance consisting of one moiety (e.g. base, acid, ester) there is (per definition) one compound. In this case only one moiety shall be provided.
links a substance, moiety, or physical substance to a substance relationship that it is the subject of
relates something, such as a nucleic acid subunit, to a substance, moiety or matter that supports it
relates a substance, moiety or matter to something, such as a nucleic acid subunit, that it enables
These sources could be regulatory submissions, publications by naming authorities such as INN or USAN, pharmacopoeias, books, journals, web sites, meeting materials or public databases such as Chemical Abstracts.
ISO 11238:2018 Health informatics - Identification of medicinal products (IDMP) - Data elements and structures for the unique identification and exchange of regulated information on substances, clause 3.77
'Conformance to specifications' means that the drug substance, when tested according to the listed analytical procedures, will meet the listed acceptance criteria. Specifications are critical quality standards that are proposed and justified by the manufacturer and approved by regulatory authorities as conditions of approval.
In the context of IDMP, a specification is further refined to include a list of tests, references to analytical procedures, and appropriate acceptance criteria, which are numerical limits, ranges, or other criteria for the tests described. It establishes the set of criteria to which a drug substance should conform to be considered acceptable for its intended use. This definition is narrower than the general notion of a specification, as used herein.
Note that the concept of 'good' as used in IDMP and by definition is a physical concept, and includes raw materials, intermediate materials, physical products, and substances of a defined amount.
A quantity value is an individual value rather than a range, and should not be used with low limit or high limit, or a non-numeric value.
Exact or approximate quantitative value or an average value for a given element. NOTE The element 'Amount Type' is used to distinguish.
Not to be used with Quantity or Non-numeric Value. Both limits must have the same dimension and units.
A quantity value range includes the lower and upper bound which can be mapped, using SPARQL, to the low limit (ISO 19844 clause 6.8.3) and high limit (ISO 19844 clause 6.8.4) and ensures consistency across both limits through common dimensions and units.