2-(methoxycarbonyl)-6-nitrobenzoic acid

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 1.1.1
2. MODEL: Mutagenicity (Ames test) model (CAESAR) 2.1.13
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
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:

Mutagenicity (Ames test) model (CAESAR) 2.1.13

Author:

Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research

Bibliographic source:

VegaNIC v.1.1.1

Report date:

2016

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:

Mutagenicity (Ames test) model (CAESAR) 2.1.13

Test material

Test material information

Constituent 1

Reference substance name:

2-(methoxycarbonyl)-6-nitrobenzoic acid

EC Number:

606-804-3

Cas Number:

21606-04-2

Molecular formula:

C9H7NO6

IUPAC Name:

2-(methoxycarbonyl)-6-nitrobenzoic acid

Results and discussion

Test results

Key result

Genotoxicity:

positive

Additional information on results:

Model assessment:
Prediction is Mutagenic, the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- 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
- descriptors for this compound have values inside the descriptor range of the compounds of the training set
- all atom centered fragment of the compound have been found in the compounds of the training set.

Remarks on result:

mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:

Prediction is Mutagenic.

Executive summary:

The mutagenicity was estimated using the Mutagenicity (Ames test) model (CAESAR) 2.1.13. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is Mutagenic.