Registration Dossier
Registration Dossier
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EC number: 611-470-7 | CAS number: 57113-90-3
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
The mutagenicity was estimated using Benigni-Bossa Mutagenicity (TOXTREE) (version 1.0.0-DEV) model. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagen.
Link to relevant study records
- Endpoint:
- genetic toxicity in vitro, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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: VEGA NIC (Calculation core version: 1.1.1)
2. MODEL: Benigni-Bossa Mutagenicity (TOXTREE) (version 1.0.0-DEV)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: O=C(OC(C)(C)C)Nc1c(cccc1[N+](=O)[O-])C(=O)OC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- Benigni-Bossa Mutagenicity (TOXTREE) (version 1.0.0-DEV) is a model to estimate mutagenicity.
- Key result
- Additional information on results:
- Model assessment:
Prediction is Mutagen, the result appears reliable and:
- predicted substance is into the Applicability Domain of the model
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- all atom centered fragment of the compound have been found in the compounds of the training set; but
- only moderately similar compounds with known experimental value in the training set have been found.
One or more fragments related to mutagen activity were found: SA27. - Remarks on result:
- mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- Prediction is Mutagen.
- Executive summary:
The mutagenicity was estimated using Benigni-Bossa Mutagenicity (TOXTREE) (version 1.0.0-DEV) model. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagen.
Reference
Endpoint conclusion
- Endpoint conclusion:
- no study available (further information necessary)
Genetic toxicity in vivo
Description of key information
No data available.
Endpoint conclusion
- Endpoint conclusion:
- no study available
Mode of Action Analysis / Human Relevance Framework
No data available.
Additional information
No data available.
Justification for classification or non-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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
