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

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vitro

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

17th 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 429 (Skin Sensitisation: Local Lymph Node Assay)

Deviations:

not applicable

Remarks:

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. 429: Skin Sensitisation.

Principles of method if other than guideline:

The purpose of the in silico study was to predict the Skin Sensitisation potential of the test item Methyl 2-
[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:
• Danish QSAR Database
• Nexus DEREK v6.0.1
• OECD QSAR Toolbox v4.2
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for
individual models.

GLP compliance:

no

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

In vitro / in chemico

Results

Key result

Remarks on result:

no indication of skin sensitisation

Any other information on results incl. tables

Results with Danish QSAR Database

 

 

Model	Prediction for Skin Sensitisation
SciQSAR	Non-Sensitiser to the skin (inside the applicability domain)
Leadscope	Non-Sensitiser to the skin (inside the applicability domain)
CASE Ultra	Non-Sensitiser to the skin (inside the applicability domain)

Results with OECD QSAR Toolbox v4.2

 

 

OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation
General Mechanistic
Protein binding potency GSH	Slightly reactive (GSH). Reaction at sp3 carbon atom.
Protein binding potency Cys (DPRA 13%)	No alert found
Protein binding by OASIS	No alert found
Protein binding by OECD	No alert found
Protein binding potency Lys (DPRA 13%)	No alert found
Endpoint Specific
Protein Binding Potency h-CLAT	No alert found
Protein binding alerts for skin sensitization by OASIS	No alert found
Protein binding alerts for skin sensitization according to GHS	No alert found

 

As per the profiling results, the query substance will be not be classified as skin sensitiser.

Results with Nexus DEREK

Structural alert: 444 Imine or alpha,beta-unsaturated imine Prediction strength: Equivocal

Predicted EC3: Insufficient data to make EC3 prediction.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

The final consensus result predicted assigned based on the above-discussed results: Methyl 2-[(2-methylundecylidene)amino]benzoate is predicted as a weak sensitiser to the skin. 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 Skin Sensitisation potential of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models has beendesignedtobeusedforregulatorypurposesandbasedontheQSARresults,thisreportpredictstheconsensus 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. 429: SkinSensitisation.

 

Methods.

The purpose of thein silicostudy was to predict the Skin Sensitisation potential of the test item Methyl 2- [(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models:

 

·        Danish QSARDatabase

·        Nexus DEREKv6.0.1

·        OECD QSAR Toolboxv4.2

 

The final Skin Sensitisation potential 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 weak- sensitiser to the skin

 

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. Testing of Chemicals No. 429: Skin Sensitisation.

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 in this report cannot generate all the documentation such as QMRF and QPRF required underREACH.