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

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

July 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 301 A (Ready Biodegradability: DOC Die Away Test)

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 Chemicals No. 301: Ready Biodegradability.

Deviations:

not applicable

Principles of method if other than guideline:

Methods. The purpose of the in silico study was to predict the Ready Biodegradability of the test item Methyl 2-[(2-
methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:
• Danish QSAR Database
• VEGA 1.1.4

GLP compliance:

not specified

Remarks:

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

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

% Degradation

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

- Results with Danish QSAR Database
Model & Prediction for Ready Biodegradability
SciQSAR: Inconclusive
Leadscope: Readily Biodegradable (inside applicability domain)
CASE Ultra: Not readily Biodegradable (outside applicability domain)

- Results with VEGA 1.1.4
The query substance was predicted as “Not Readily biodegradable” however with low reliability with Ready Biodegradability model (IRFMN) -v1.0.9. The report mentions that the substance could be outside the applicability domain.

Any other information on results incl. tables

Results with Danish QSAR Database

 

 

Model	Prediction for Ready Biodegradability
SciQSAR	Inconclusive
Leadscope	Readily Biodegradable (inside applicability domain)
CASE Ultra	Not readily Biodegradable (outside applicability domain)

 

 

 

Results with VEGA 1.1.4

 

The query substance was predicted as “Not Readily biodegradable” however with low reliability with Ready Biodegradability model (IRFMN) -v1.0.9. The report mentions that the substance could be outside the applicability domain.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

The final consensus result predicted assigned based on the results from Danish QSAR Database and VEGA 1.1.4: Methyl 2-[(2-methylundecylidene)amino]benzoate is predicted as not readily biodegradable (moderate
reliability).
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 Ready Biodegradability 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 Chemicals No. 301: Ready Biodegradability.

Methods.

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

• Danish QSAR Database

• VEGA 1.1.4 Results.

Based on multiple QSAR models applied, Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as not readily biodegradable (with moderate reliability).

The final Ready Biodegradability was derived by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score: K2

KREATiS explanation for Klimisch 2 : Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or multiple models included within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.