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

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

May - June 2018

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

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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

not applicable

Principles of method if other than guideline:

Following QSAR models were applied to predict the final n-Octanol/water partition coefficient for Methyl 2-[(2 methylundecylidene)amino]benzoate:

NICEATM (via Chemistry Dashboard)
This model was developed using a Suppor Vector Regression (SVR) with a Gaussian radial basis function (RBF) kernel.

OPERA v1.5 (via Chemistry Dashboard)
This model is based on the Distance weighted k-nearest neighbors (kNN). k=5. The approach is considered as a refinement of the classical kNN classification algorithm. Distance measure used = Euclidean distance.

GLP compliance:

not specified

Remarks:

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

Partition coefficient type:

octanol-water

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

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

ca. 6.38

Temp.:

25 °C

Remarks on result:

other: pH not specified

Any other information on results incl. tables

Results with EPI Suite

 

Model	Predicted Log P
NICEATM	2.85
OPERA v.1.5	6.95

Applicant's summary and conclusion

Conclusions:

Based on the methodology discussed in section 2 of this report and combining the results derived from individual models discussed earlier in this section:
The final Log n-Octanol Water Partition coefficient predicted for Methyl 2-[(2-methylundecylidene)amino]benzoate assigned by the study investigator: 6.38 (geometric mean of the final results from the two above-listed models).
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 log n-Octanol/ water partition coefficient of the test item Methyl 2-[(2 -methylundecylidene)amino]benzoate. These QSAR models have 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. 107: Partition Coefficient (n-octanol/water): Shake Flask Method”.

Methods.

The purpose of the in silico study was to predict the log n-Octanol/ water partition coefficient of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models reported in the Chemistry Dashboard (https://comptox.epa.gov/dashboard):

• OPERA v1.5 (via Chemistry Dashboard)

• NICEATM (via Chemistry Dashboard)

Results.

Based on multiple QSAR models applied, the final n-Octanol/water partition coefficient for Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as 6.38.

The final n-Octanol/water partition coefficient 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. 107: Partition Coefficient (n-octanol/water): Shake Flask Method”. 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.