2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate
Everything that changed this flow. Back to the flow
26a08785-4e0a-48be-a5b6-fa0588f841c9
By field
13 fields| Field | Changes | Written by | Latest note |
|---|---|---|---|
| properties | 5 | enrich_references, opsin_iupac, rdkit_post_consensus, rdkit_pre_consensus, withhold_ambiguous_mass | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| altLabel | 2 | consensus_match, dedupe_altlabels | Deduplicated altLabel values and removed entries matching prefLabel |
| cas_match_labels | 1 | consensus_match | group_key=2,2,4(or2,4,4)-trimethylhexane-1,6-diisocyanate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'32052-51-0': []}; assigned CAS labels from group consensus; object_uuid=fo-5e7753f7a7dbed0d: {'32052-51-0': '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 water > Emissions to sea water |
| context_iri | 1 | default_context_mapping | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| name | 1 | bootstrap_labels | Purged legacy name field to enforce prefLabel usage |
| prefLabel | 1 | bootstrap_labels | Bootstrapped prefLabel from legacy name field |
| references | 1 | enrich_references | Added references with provenance; cas_numbers=['32052-51-0']; matched_chebi_ids=[]; candidate_pubchem_cids=[61858, 3033881, 21987741]; selected_pubchem_cids=[61858]; 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
18| # | Step | Field | From | To | Why |
|---|---|---|---|---|---|
| 16,091 | bootstrap_labels | prefLabel | — | [{"@value":"2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate","@language":"en","source":{"prov:wasGeneratedBy":"bootstr… | Bootstrapped prefLabel from legacy name field |
| 16,092 | bootstrap_labels | name | 2,2,4(or 2,4,4)-trimethylhexane-1,6-diisocyanate | — | Purged legacy name field to enforce prefLabel usage |
| 16,093 | bootstrap_labels | synonyms | ["organic","reactionmassof2,2,4-trimethylhexa-1,6-diyldiisocyanateand2,4,4-trimethylhexa-1,6-diyldiisocyanate","vestana… | [] | Removed legacy synonyms field in favor of structured labels |
| 62,052 | default_context_mapping | context | — | {"dimension":"Environmental","media":"Water","water_body":"Ocean"} | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 62,053 | default_context_mapping | context_iri | — | https://vocab.brightway.one/flow-contexts/envi-wate-ocea | Mapped from context mapping for source=EF 3.1, source context Emissions > Emissions to water > Emissions to sea water |
| 218,625 | unit_normalization | unit_iri | — | https://vocab.brightway.one/units/unit/KiloGM | Unit IRI set from normalization of 'kg' |
| 242,330 | enrich_references | properties | {} | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | Added ChEBI/PubChem properties (chebi_ids=0, pubchem_cids=1) |
| 242,331 | enrich_references | skos_definition | — | [] | Merged ChEBI/PubChem definitions into skos:definition |
| 242,332 | enrich_references | references | [] | [{"@id":"http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J27.138A","provenance":{"prov:wasGeneratedBy":"enrich_referenc… | Added references with provenance; cas_numbers=['32052-51-0']; matched_chebi_ids=[]; candidate_pubchem_cids=[61858, 3033881, 21987741]; selected_pubchem_cids=[61858]; 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 |
| 252,687 | rdkit_pre_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | rdkit_pre_consensus from 'CC(CCN=C=O)CC(C)(C)CN=C=O'; added: molecular_mass, monoisotopic_mass |
| 259,552 | consensus_match | altLabel | [] | [{"@value":"1,6-Diisocyanato-2,2,4(2,4,4)-trimethylhexane","@language":"en","source":{"prov:wasGeneratedBy":"consensus_… | group_key=2,2,4(or2,4,4)-trimethylhexane-1,6-diisocyanate||dimension=Environmental > media=Ground > geography=Unknown; cas=32052-51-0; added Common Chemistry CAS names as altLabel: 1,6-Diisocyanato-2,2,4(2,4,4)-trimethylhexane, 1,6-Diisocyanato-2,2,4(<em>or</em> 2,4,4)-trimethylhexane, 2,2(4),4-Trimethylhexane-1,6-diisocyaanate, 2,2,4(2,4,4)-Trimethylhexyl-1,6-diisocyanate, 2,2,4(<em>or</em> 2,4,4)-Trimethylhexamethylene diisocyanate, 2,2,4(Or2,4,4)-trimethyl-1,6-hexamethylene diisocyanate, Hexane, 1,6-diisocyanato-2,2,4(<em>or</em> 2,4,4)-trimethyl-, Isocyanic acid, trimethylhexamethylene ester, TMDI, TMHDI; object_uuid=fo-5e7753f7a7dbed0d |
| 259,553 | consensus_match | cas_match_labels | — | {"32052-51-0":"exactMatch"} | group_key=2,2,4(or2,4,4)-trimethylhexane-1,6-diisocyanate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'32052-51-0': []}; assigned CAS labels from group consensus; object_uuid=fo-5e7753f7a7dbed0d: {'32052-51-0': 'exactMatch'} |
| 277,890 | opsin_iupac | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | opsin_iupac: set authoritative IUPAC name, SMILES, InChI from 'Isocyanic acid, trimethylhexamethylene ester' |
| 284,598 | rdkit_post_consensus | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | rdkit_post_consensus from 'CC(CCCCN=C=O)C(C)(C)N=C=O'; added: inchi2d_key_string; confirmed: smiles_string, inchi2d_string, molecular_formula, molecular_mass, monoisotopic_mass |
| 287,065 | withhold_ambiguous_mass | properties | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | {"https://w3id.org/chemrof/molecular_formula":{"@id":"https://w3id.org/chemrof/molecular_formula","@value":["C11H18N2O2… | withhold_ambiguous_mass: removed molecular_mass, monoisotopic_mass; the flow carries 2 candidate structures, so no one mass describes it |
| 292,856 | dedupe_altlabels | altLabel | [{"@value":"1,6-Diisocyanato-2,2,4(2,4,4)-trimethylhexane","@language":"en","source":{"prov:wasGeneratedBy":"consensus_… | [{"@value":"1,6-Diisocyanato-2,2,4(2,4,4)-trimethylhexane","@language":"en","source":{"prov:wasGeneratedBy":"consensus_… | Deduplicated altLabel values and removed entries matching prefLabel |
| 312,038 | carry_associations_onto_flows | concept_associations | [] | [{"@type":"xkos:ConceptAssociation","xkos:sourceConcept":{"@id":"https://vocab.brightway.one/ef/3.1/flow/26a08785-4e0a-… | associations resolved on the elementary layer |
| 400,603 | link_flows_to_their_substance | types | — | ["https://w3id.org/chemrof/NeutralMolecule"] | the substance's answer, copied onto its flow |
PROV-O trail
18 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/20260821T0609040591070000/16091 | prefLabel | ef:agent/bootstrap_labels | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v0 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v1 |
| ef:activity/change/20260821T0609040591070000/16092 | name | ef:agent/bootstrap_labels | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v1 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v2 |
| ef:activity/change/20260821T0609040591070000/16093 | synonyms | ef:agent/bootstrap_labels | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v2 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v3 |
| ef:activity/change/20260821T0609040591070000/62052 | context | ef:agent/default_context_mapping | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v3 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v4 |
| ef:activity/change/20260821T0609040591070000/62053 | context_iri | ef:agent/default_context_mapping | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v4 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v5 |
| ef:activity/change/20260821T0609040591070000/218625 | unit_iri | ef:agent/unit_normalization | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v5 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v6 |
| ef:activity/change/20260821T0609040591070000/242330 | properties | ef:agent/enrich_references | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v6 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v7 |
| ef:activity/change/20260821T0609040591070000/242331 | skos_definition | ef:agent/enrich_references | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v7 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v8 |
| ef:activity/change/20260821T0609040591070000/242332 | references | ef:agent/enrich_references | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v8 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v9 |
| ef:activity/change/20260821T0609040591070000/252687 | properties | ef:agent/rdkit_pre_consensus | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v9 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v10 |
| ef:activity/change/20260821T0609040591070000/259552 | altLabel | ef:agent/consensus_match | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v10 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v11 |
| ef:activity/change/20260821T0609040591070000/259553 | cas_match_labels | ef:agent/consensus_match | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v11 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v12 |
| ef:activity/change/20260821T0609040591070000/277890 | properties | ef:agent/opsin_iupac | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v12 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v13 |
| ef:activity/change/20260821T0609040591070000/284598 | properties | ef:agent/rdkit_post_consensus | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v13 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v14 |
| ef:activity/change/20260821T0609040591070000/287065 | properties | ef:agent/withhold_ambiguous_mass | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v14 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v15 |
| ef:activity/change/20260821T0609040591070000/292856 | altLabel | ef:agent/dedupe_altlabels | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v15 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v16 |
| ef:activity/change/20260821T0609040591070000/312038 | concept_associations | ef:agent/carry_associations_onto_flows | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v16 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v17 |
| ef:activity/change/20260821T0609040591070000/400603 | types | ef:agent/link_flows_to_their_substance | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v17 | ef:flow/26a08785-4e0a-48be-a5b6-fa0588f841c9/v18 |