Registration Dossier
Registration Dossier
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EC number: 245-396-8 | CAS number: 23047-25-8
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
A mutagen activity prediction was obtained from various QSAR Models.
The substance was predicted as NON-Mutagenic by QSAR-Caesar and QSAR SarPy: The result appears as reliable, since the predicted compound is into the applicability domain of the model.
Prediction by QSAR-ISS was disregarded since the predicted compound was outside the applicability domain of the model.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
- Type of assay:
- bacterial reverse mutation assay
- Statistics:
- The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) that has values from 0 (worst case) to 1 (best case). The ADI is calculated by grouping several other indices, each one taking into account a particular issue of the applicability domain. Most of the indices are based on the calculation of the most similar compounds found in the training and test set of the model, calculated by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments).
For each index, including the final ADI, three intervals for its values are defined, such that the first interval corresponds to a positive evaluation, the second one corresponds to a suspicious evaluation and the last one corresponds to a negative evaluation.
List of indices:
- Similar molecules with known experimental value.
- Accuracy of prediction for similar molecules.
- Concordance for similar molecules.
- Atom Centered Fragments similarity check.
- Model descriptors range check.
- Global AD Index. - Conclusions:
- The predicted mutagen activity is NON-Mutagenic.
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.
- Type of assay:
- bacterial reverse mutation assay
- Statistics:
- The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) that has values from 0 (worst case) to 1 (best case). The ADI is calculated by grouping several other indices, each one taking into account a particular issue of the applicability domain. Most of the indices are based on the calculation of the most similar compounds found in the training and test set of the model, calculated by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments).
For each index, including the final ADI, three intervals for its values are defined, such that the first interval corresponds to a positive evaluation, the second one corresponds to a suspicious evaluation and the last one corresponds to a negative evaluation.
List of indices:
- Similar molecules with known experimental value.
- Accuracy of prediction for similar molecules.
- Concordance for similar molecules.
- Atom Centered Fragments similarity check.
- Global AD Index. - Conclusions:
- The predicted mutagen activity is NON-Mutagenic.
Referenceopen allclose all
The result appears reliable as the predicted compound is into the applicability domain of the model.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Justification for classification or non-classification
A mutagen activity prediction was obtained from various QSAR Models.
The substance was predicted as NON-Mutagenic by QSAR-Caesar and QSAR SarPy: The result appears as reliable, since the predicted compound is into the applicability domain of the model.
Prediction by QSAR-ISS was disregarded since the predicted compound was outside the applicability domain of the model.
Overall, data available are judged as inconclusive for classification.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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