Registration Dossier

Toxicological information

Skin sensitisation

Currently viewing:

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:
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:
2017
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:
2017
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:
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
Name:
Unnamed
Type:
Constituent
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

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.