Isophorone diisocyanate
Everything that changed this flow. Back to the flow
91506a34-702f-4969-84ef-78facfbd2818
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, normalise_property_values, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus | typed the way the ontology types it |
| altLabel | 3 | chebi_altlabels, consensus_match | group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Long-term; cas=4098-71-9; added Common Chemistry CAS names as altLabel: 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane, 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane, 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane, 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane, 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane, 1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane, 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate, 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate, Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, PDI; object_uuid=fo-28f415ff29fd221c |
| prefLabel | 3 | bootstrap_labels, consensus_match, normalize_name_case | cas=4098-71-9; cc_chebi_agreed_name='Isophorone diisocyanate'; object_uuid=fo-28f415ff29fd221c |
| cas_match_labels | 1 | consensus_match | group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'4098-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-28f415ff29fd221c: {'4098-71-9': 'exactMatch'} |
| concept_associations | 1 | carry_associations_onto_flows | associations resolved on the elementary layer |
| context | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['4098-71-9']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_53214']; candidate_pubchem_cids=[169132, 15034904, 21298402]; selected_pubchem_cids=[169132]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| skos_definition | 1 | enrich_references | Merged ChEBI/PubChem definitions into skos:definition |
| synonyms | 1 | bootstrap_labels | Removed legacy synonyms field in favor of structured labels |
| types | 1 | link_flows_to_their_substance | the substance's answer, copied onto its flow |
| unit_iri | 1 | unit_normalization | Unit IRI set from normalization of 'kg' |
Where several steps wrote one field, the last one won — and the log below shows the sequence.
Changes
21| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 19,804 | bootstrap_labels | prefLabel | — | [{"@value":"3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate","@language":"en","source":{"prov:wasGeneratedBy":"… | Bootstrapped prefLabel from legacy name field |
| 19,805 | bootstrap_labels | name | 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate | — | Purged legacy name field to enforce prefLabel usage |
| 24,247 | bootstrap_labels | synonyms | ["3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","isophoronedi-isocyanate","isophorone diisocyanate","cyclohex… | [] | Removed legacy synonyms field in favor of structured labels |
| 136,090 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Air","strata":"Aircraft cruise height"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 136,091 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-air-aicrhe | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to air > Emissions to lower stratosphere and upper troposphere |
| 219,774 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 225,591 | normalize_name_case | prefLabel | [{"@value":"3-isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate","@language":"en","source":{"prov:wasGeneratedBy":"… | [{"@value":"3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate","@language":"en","source":{"prov:wasGeneratedBy":"… | Title-cased words without internal capitals (preserved words with uppercase letters beyond the first character) |
| 245,550 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | Added ChEBI/PubChem properties (chebi_ids=1, pubchem_cids=1) |
| 245,551 | enrich_references | skos_definition | — | [{"@value":"A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.","@language":"en… | Merged ChEBI/PubChem definitions into skos:definition |
| 245,552 | enrich_references | references | [] | [{"@id":"http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J53.651B","provenance":{"prov:wasGeneratedBy":"enrich_referenc… | Added references with provenance; cas_numbers=['4098-71-9']; matched_chebi_ids=['http://purl.obolibrary.org/obo/CHEBI_53214']; candidate_pubchem_cids=[169132, 15034904, 21298402]; selected_pubchem_cids=[169132]; formula_similarity_expected=[]; pubchem_selection_rule=curated_cas_then_formula_similarity_then_prefer_chebi_aligned_when_unambiguous_else_keep_all_cas_matches; single_cas_commonchem_link=yes |
| 253,611 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | rdkit_pre_consensus from 'CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1'; added: monoisotopic_mass |
| 256,953 | chebi_altlabels | altLabel | [] | [{"@value":"3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"c… | Added 6 ChEBI synonym(s) as altLabel from 1 linked ChEBI record(s) |
| 262,050 | consensus_match | prefLabel | [{"@value":"3-isocyanatomethyl-3,5,5-trimethylcyclohexyl Isocyanate","@language":"en","source":{"prov:wasGeneratedBy":"… | [{"@value":"Isophorone diisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttrib… | cas=4098-71-9; cc_chebi_agreed_name='Isophorone diisocyanate'; object_uuid=fo-28f415ff29fd221c |
| 262,051 | consensus_match | altLabel | [{"@value":"3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"c… | [{"@value":"3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"c… | cas=4098-71-9; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-28f415ff29fd221c |
| 262,052 | consensus_match | altLabel | [{"@value":"3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"c… | [{"@value":"3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"c… | group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Long-term; cas=4098-71-9; added Common Chemistry CAS names as altLabel: 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane, 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane, 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane, 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane, 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane, 1-Isocyanatomethyl-3-isocyanato-1,5,5-trimethylcyclohexane, 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate, 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate, Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, PDI; object_uuid=fo-28f415ff29fd221c |
| 262,053 | consensus_match | cas_match_labels | — | {"4098-71-9":"exactMatch"} | group_key=3-isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate||dimension=Environmental > media=Water > water_body=Long-term; group_sources=['chebi', 'ec_inventory', 'pubchem']; cas_sources={'4098-71-9': ['chebi', 'ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-28f415ff29fd221c: {'4098-71-9': 'exactMatch'} |
| 278,827 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Isophorone diisocyanate' |
| 285,624 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | rdkit_post_consensus from 'CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1'; confirmed: smiles_string, inchi2d_string, inchi2d_key_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 349,041 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/91506a34-702f-… | associations resolved on the elementary layer |
| 393,197 | normalise_property_values | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C12H18N2O2… | typed the way the ontology types it |
| 402,048 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
21 activitiesOne activity per change: which version of the flow it consumed, and which it produced. The values are on the change with the same number — stored once, not twice.
| Activity | Field | Agent | Used | Generated |
|---|---|---|---|---|
| ef:activity/change/20260822T0600486828500000/19804 | prefLabel | ef:agent/bootstrap_labels | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v0 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v1 |
| ef:activity/change/20260822T0600486828500000/19805 | name | ef:agent/bootstrap_labels | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v1 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v2 |
| ef:activity/change/20260822T0600486828500000/24247 | synonyms | ef:agent/bootstrap_labels | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v2 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v3 |
| ef:activity/change/20260822T0600486828500000/136090 | context | ef:agent/default_context_mapping | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v3 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v4 |
| ef:activity/change/20260822T0600486828500000/136091 | context_iri | ef:agent/default_context_mapping | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v4 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v5 |
| ef:activity/change/20260822T0600486828500000/219774 | unit_iri | ef:agent/unit_normalization | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v5 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v6 |
| ef:activity/change/20260822T0600486828500000/225591 | prefLabel | ef:agent/normalize_name_case | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v6 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v7 |
| ef:activity/change/20260822T0600486828500000/245550 | properties | ef:agent/enrich_references | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v7 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v8 |
| ef:activity/change/20260822T0600486828500000/245551 | skos_definition | ef:agent/enrich_references | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v8 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v9 |
| ef:activity/change/20260822T0600486828500000/245552 | references | ef:agent/enrich_references | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v9 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v10 |
| ef:activity/change/20260822T0600486828500000/253611 | properties | ef:agent/rdkit_pre_consensus | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v10 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v11 |
| ef:activity/change/20260822T0600486828500000/256953 | altLabel | ef:agent/chebi_altlabels | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v11 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v12 |
| ef:activity/change/20260822T0600486828500000/262050 | prefLabel | ef:agent/consensus_match | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v12 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v13 |
| ef:activity/change/20260822T0600486828500000/262051 | altLabel | ef:agent/consensus_match | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v13 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v14 |
| ef:activity/change/20260822T0600486828500000/262052 | altLabel | ef:agent/consensus_match | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v14 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v15 |
| ef:activity/change/20260822T0600486828500000/262053 | cas_match_labels | ef:agent/consensus_match | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v15 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v16 |
| ef:activity/change/20260822T0600486828500000/278827 | properties | ef:agent/opsin_iupac | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v16 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v17 |
| ef:activity/change/20260822T0600486828500000/285624 | properties | ef:agent/rdkit_post_consensus | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v17 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v18 |
| ef:activity/change/20260822T0600486828500000/349041 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v18 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v19 |
| ef:activity/change/20260822T0600486828500000/393197 | properties | ef:agent/normalise_property_values | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v19 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v20 |
| ef:activity/change/20260822T0600486828500000/402048 | types | ef:agent/link_flows_to_their_substance | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v20 | ef:flow/91506a34-702f-4969-84ef-78facfbd2818/v21 |