2-(methoxycarbonyl)-6-nitrobenzoic acid

Toxicity to reproduction: other studies

Administrative data

Endpoint:

toxicity to reproduction: other studies

Remarks:

Relative Binding Affinity (RBA) classification model for endocrine disruptor screening

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: Relative Binding Affinity model (IRFMN) (version 1.0.1)
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:

Relative Binding Affinity model (IRFMN) (version 1.0.1)

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:

Relative Binding Affinity (RBA) classification model for endocrine disruptor screening based on the model published in A. Roncaglioni, N. Piclin, M. Pintore, E. Benfenati, "Binary classification models for endocrine disrupter effects mediated through the estrogen receptor", SAR and QSAR in Environmental Research (2008), 19, 7-8.

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

Observed effects

Prediction is Inactive.

Any other information on results incl. tables

Prediction is Inactive, 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.

Applicant's summary and conclusion

Conclusions:

For the Relative Binding Affinity (RBA) classification model for endocrine disruptor the compound was predicted as inactive.

Executive summary:

The Relative Binding Affinity (RBA) classification model for endocrine disruptor was estimated using Relative Binding Affinity model (IRFMN) 1.0.1. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The compound was predicted as inactive.