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

Boiling point

Administrative data

Endpoint:

boiling point

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 103 (Boiling Point)

Deviations:

not applicable

Principles of method if other than guideline:

Following QSAR model was applied to predict final Boiling Point 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.

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

Boiling point

Key result

Boiling pt.:

ca. 315.17 °C

Atm. press.:

ca. 760 mm Hg

Any other information on results incl. tables

Model	Prediction (°C)
OPERA v1.5 model (via chemistry dashboard)	330 °C
NICEATM model (via chemistry dashboard)	301 °C

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 Boiling Point predicted for Methyl 2-[(2-methylundecylidene)amino]benzoate assigned by the study investigator: 315.17 °C (geometric mean of the results derived with the two above-discussed models).

Klimisch score assigned by the study investigator for the final prediction: K2 Remarks / Additional Comments (optional): No remarks or comments.

Executive summary:

Introduction.

A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Boiling Point of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This QSAR model 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. 103: Boiling Point”.

Methods.

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

- OPERA v1.5 (via Chemistry Dashboard)

- NICEATM model (via Chemistry Dashboard)

Results.

Based on multiple QSAR models applied, the final Boiling Point for Methyl 2-[(2-methylundecylidene)amino]benzoate was predicted as 315.17 °C.

The final boiling point was predicted 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. 103: Boiling Point. The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or more models covered within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.