Registration Dossier

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:
2018

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
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder

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