Registration Dossier
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EC number: 269-535-7 | CAS number: 68296-59-3
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR Prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- 1. SOFTWARE
QSAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 68296-59-3
SMILES: COc1ccc2NC3N(C(=O)c4cccc5cccc3c54)c2c1
SMILES: COc1cccc2NC3N(C(=O)c4cccc5cccc3c54)c21
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached report
5. APPLICABILITY DOMAIN
see attached report
6. ADEQUACY OF THE RESULT
see attached report
Data source
Reference
- Reference Type:
- other: QSAR Prediction Report
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Principles of method if other than guideline:
- QSAR Prediction
- GLP compliance:
- no
- Justification for non-LLNA method:
- QSAR Prediction
Test material
- Reference substance name:
- 9(or 10)-methoxy-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one
- EC Number:
- 269-535-7
- EC Name:
- 9(or 10)-methoxy-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one
- Cas Number:
- 68296-59-3
- Molecular formula:
- C19H12N2O2
- IUPAC Name:
- 9(or 10)-methoxy-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
In vivo (LLNA)
Results
- Key result
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
Prediction summary
Predicted endpoint: S M W N; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Skin sensitisation II (ECETOC)
Data gap filling method: Read-across analysis, executed via AW "Skin sensitization"
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
Isomer 1
The prediction is based on 2 values, 2 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.0625
Isomer 2
The prediction is based on 1 values, 1 of them (100%) equal to predicted value
Prediction confidence is measured by the p-value: 0.25
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- Predicted value: Non sensitizer
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