Registration Dossier
Registration Dossier
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EC number: 941-303-6 | CAS number: 1689576-55-3
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- (Q)SAR Toolbox
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 23, 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- The model is been assessed according to the OECD principles for the validation of QSAR, to generate a transparent, understandable, reproducible and verifiable result.
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Data source
Referenceopen allclose all
- Reference Type:
- review article or handbook
- Title:
- Automated workflow for Ecotoxicity
- Author:
- QSAR Toolbox Helpdesk
- Year:
- 2 017
- Bibliographic source:
- http://oasis-lmc.org/media/73964/Tutorial_3_Automated_workflow_for_ecotoxicity.pdf
- Reference Type:
- review article or handbook
- Title:
- Automated and Standardized workflows for predicting Acute aquatic toxicity and Skin sensitization
- Author:
- Laboratory of Mathematical Chemistry, Bourgas University “Prof. Assen Zlatarov”, Bulgaria
- Year:
- 2 017
- Bibliographic source:
- https://www.qsartoolbox.org/documents/21638082/21638271/2_qsar_toolbox_4_workflows_for_ecotox_and_skin_+sens_en.pdf
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Prediction was calculated using QSAR Toolbox v.4.2.1
Data gap filling method: Trend analysis, executed via AW "Skin sensitization" - Justification for non-LLNA method:
- The prediction is based on Guinea Pig Maximisation Test (GPMT) experimental existing data.
Test material
- Reference substance name:
- 1,2,4-trinonyl benzene-1,2,4-tricarboxylate
- EC Number:
- 941-303-6
- Cas Number:
- 1689576-55-3
- Molecular formula:
- not applicable, UVCB substance
- IUPAC Name:
- 1,2,4-trinonyl benzene-1,2,4-tricarboxylate
- Test material form:
- liquid
- Details on test material:
- - Other: The constituent is an UVCB substance that, for the scope of (Q)SAR estimations, starting from the original composition was characterized by a PCA (Principal Component Analysis) in 15 representative components as follows:
SMILES
-----------
names
O=C(C1=C(C(OCCCCCCCCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCCCCCCCCC
trinonyl benzene-1,2,4-tricarboxylate
O=C(OCCCCCCCCC)C1C=C(C(=O)OCCCCCCCCC)C=CC=1C(=O)OCC(C)CCCCCC
1-(2-methyloctyl) 2,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCCCCCCCCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCC(C)CCCCCC
2-(2-methyloctyl) 1,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(OCCCCCCCCC)C1=C(C=CC(=C1)C(=O)OCC(CCCCCC)C)C(=O)OCCCCCCCCC
4-(2-methyloctyl) 1,2-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCC(CCCCC)CC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCCCCCCCCC
1-(2-ethylheptyl) 2,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(OCC(CCCCC)CC)C1C=C(C(=O)OCCCCCCCCC)C=CC=1C(=O)OCCCCCCCCC
2-(2-ethyheptyl) 1,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1C=C(C(OCC(CC)CCCCC)=O)C=CC=1C(OCCCCCCCCC)=O)OCCCCCCCCC
4-(2-ethyheptyl) 1,2-dinonyl benzene-1,2,4-tricarboxylate
O=C(OCCCCCCCCC)C1C=C(C(=O)OCCCCCCCCC)C=CC=1C(=O)OCC(CCC)CCCC
1-(2-propylhexyl) 2,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCCCCCCCCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCC(CCC)CCCC
2-(2-propylhexyl) 1,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(OCCCCCCCCC)C1=C(C(=O)OCCCCCCCCC)C=CC(C(=O)OCC(CCCC)CCC)=C1
4-(2-propylhexyl) 1,2-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCCCCCCCCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCCCCCCCCCCC
2-undecyl 1,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCC(CCCC)CCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCC(C)CCCCCC
1-(2-propylhexyl) 2-(2-methyloctyl) 4-nonyl benzene-1,2,4-tricarboxylate
O=C(C1=C(C(OCCCCCCCC)=O)C=CC(C(OCCCCCCCCC)=O)=C1)OCCCCCCCCC
1-octyl 2,4-dinonyl benzene-1,2,4-tricarboxylate
O=C(C1C=C(C(OCC(C)CCCCCC)=O)C=CC=1C(OCCCCCCCCCC)=O)OCCCCCCCCC
1-decyl 2-nonyl 4-(2-methyloctyl) benzene-1,2,4-tricarboxylate
O=C(C1C=C(C(OCC(C)CCCCCC)=O)C=CC=1C(OCC(C)CCCCCC)=O)OCC(C)CCCCCC
tris(2-methyloctyl) benzene-1,2,4-tricarboxylate
Constituent 1
In vivo test system
Test animals
- Species:
- guinea pig
Results and discussion
In vivo (non-LLNA)
Results
- Remarks on result:
- other: no indication of skin sensitisation based on QSAR/QSPR prediction
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- ‘Esterification products of 1,3-dioxo-2-benzofuran-5-carboxylic acid with nonan-1-ol’ is not predicted to exhibit skin sensitisation by QSAR Toolbox, evaluating the Guinea Pig Maximisation Test (GPMT) experimental existing data on similar substances.
- Executive summary:
‘Esterification products of 1,3-dioxo-2-benzofuran-5-carboxylic acid with nonan-1-ol’ is not predicted to exhibit skin sensitisation by QSAR Toolbox, evaluating the Guinea Pig Maximisation Test (GPMT) experimental existing data on similar substances.
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