Registration Dossier
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EC number: 611-470-7 | CAS number: 57113-90-3
Genetic toxicity: in vitro
Administrative data
- 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
Data source
Reference
- Reference Type:
- publication
- Title:
- Benigni-Bossa Mutagenicity (TOXTREE) (version 1.0.0-DEV)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research
- Bibliographic source:
- VEGA NIC (Calculation core version: 1.1.1)
- Report date:
- 2013
Materials and methods
Test guideline
- 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.
Test material
- Reference substance name:
- methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
- EC Number:
- 611-470-7
- Cas Number:
- 57113-90-3
- Molecular formula:
- C13H16N2O6
- IUPAC Name:
- methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
Constituent 1
Results and discussion
Test results
- 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)
Applicant's summary and conclusion
- 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.
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