Methyl 2-[(2-methylundecylidene)amino]benzoate

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

The study will be available 08/2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

no guideline required

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 471 (Bacterial Reverse Mutation Assay)

Version / remarks:

These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test.

Deviations:

not applicable

Principles of method if other than guideline:

Following QSAR models were applied to predict the Ames Mutagenicity for Methyl 2-[(2 methylundecylidene)amino]benzoate:
 
 
Nexus DEREK
 
DEREK predicts the Ames Mutagenicity potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
 
 
OECD QSAR Toolbox v4.2
 
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following Ames Mutagenicity relevant profilers incorporated into its interface:
 
Profilers
DNA alerts for AMES by OASIS
in vitro mutagenicity (Ames test) alerts by ISS
 
 
Danish QSAR Database
 
The Ames mutagenicity for the query substance was predicted using the battery of the following three individual models:
 
- SciQSAR
- LeadScope
- Case Ultra
 
For the following endpoint:
Ames test in S. typhimurium (in vitro)

GLP compliance:

no

Remarks:

Not relevant for QSAR calculations. Full reports ensuring transparency and allowing total reproducibility of the results are provided.

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 2-[(2-methylundecylidene)amino]benzoate

EC Number:

267-104-8

EC Name:

Methyl 2-[(2-methylundecylidene)amino]benzoate

Cas Number:

67800-80-0

Molecular formula:

C20H31NO2

IUPAC Name:

methyl 2-[(2-methylundecylidene)amino]benzoate

Test material form:

liquid

Results and discussion

Test results

Key result

Species / strain:

other: QSAR calculation

Metabolic activation:

not applicable

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

other: not applicable

Vehicle controls validity:

not applicable

Untreated negative controls validity:

not applicable

True negative controls validity:

not applicable

Positive controls validity:

not applicable

Remarks on result:

no mutagenic potential (based on QSAR/QSPR prediction)

Any other information on results incl. tables

Results with OECD QSAR Toolbox v4.2:

 

 

Profiler	Result
DNA alerts for AMES by OASIS	No alert found
in vitro mutagenicity (Ames test) alerts by ISS	No alert found

 

 

 

 

As per the profiling results, the query substance was predicted as non-mutagenic.

 

 

Results with Nexus DEREK:

 

 

Mutagenicity in vitro in bacterium, Escherichia coli and Salmonella typhimurium is INACTIVE: No misclassified or unclassified features.

 

 

 

Results with Danish QSAR Database:

 

 

Model	Prediction
SciQSAR	Non-mutagenic (inside the applicability domain)
Leadscope	Non-mutagenic (inside the applicability domain)
Case Ultra	Non-mutagenic (outside the applicability domain)
Battery	Non-mutagenic (inside the applicability domain)

Applicant's summary and conclusion

Conclusions:

The final consensus result predicted assigned based on the above-discussed results:

Methyl 2-[(2-methylundecylidene)amino]benzoate is predicted as non-mutagenic for the Ames Mutagenicity test.

Klimisch score assigned by the study investigator for the final prediction: K2

Remarks / Additional Comments (optional): No remarks or comments.

Executive summary:

Introduction.Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ames mutagenicity of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test.

 

Methods.The purpose of the in silico study was to predict the Ames Mutagenicity of the test item Methyl 2-[(2- methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:

 

·        Nexus DEREK v6.0.1

·        OECD QSAR Toolbox v4.2 (profiling results)

·        Danish QSAR Database

 

The final consensus result for Ames mutagenicity was derived by applying a consensus method on the reliable results derived for individual models.

 

 

 

Results.

 

Based on multiple QSAR models applied, Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as non-mutagenic for the Ames mutagenicity test.

 

The final QSAR result can be associated with a Klimisch score:K2

 

KREATiSexplanationforKlimisch2:FinalQSARresultisreliableandcanreliablyreplaceanexperimentalresultwiththeOECD Guideline for Testing of chemcials No. 471: Bacterial Reverse Mutation Test. The query substance falls within the applicablity domainofallthemodelsusedinpredictingthefinalconsensusresult.However,oneormultiplemodelscoveredwithinthisreport cannot generate all the documentation such as QMRF and QPRF required underREACH.