Reaction mass of linolenate methyl and linoleate methyl and oleate methyl

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

QSAR prediction

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2019

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:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 429)

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 - multiconstituent containing Methyl Linolenate, Methyl Linoleate and Methyl Oleate. This prediction was performed using the following QSAR models:
* Danish QSAR Database
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.3
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for individual models.

Test material

Test material information

Constituent 1

Reference substance name:

Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

EC Number:

206-102-3

EC Name:

Methyl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

Cas Number:

301-00-8

Molecular formula:

C19H32O2

IUPAC Name:

methyl octadeca-9,12,15-trienoate

Constituent 2

Reference substance name:

Methyl linoleate

EC Number:

203-993-0

EC Name:

Methyl linoleate

Cas Number:

112-63-0

Molecular formula:

C19H34O2

IUPAC Name:

methyl octadeca-9,12-dienoate

Constituent 3

Reference substance name:

Methyl oleate

EC Number:

203-992-5

EC Name:

Methyl oleate

Cas Number:

112-62-9

Molecular formula:

C19H36O2

IUPAC Name:

methyl (Z)-octadec-9-enoate

impurity 1

Reference substance name:

Methyl palmitate

EC Number:

203-966-3

EC Name:

Methyl palmitate

Cas Number:

112-39-0

Molecular formula:

C17H34O2

IUPAC Name:

methyl palmitate

Test material form:

liquid

Specific details on test material used for the study:

SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC

Results and discussion

In vitro / in chemico

Results

Remarks on result:

other: the result was determined by QSAR. Therefore no precise parameter was available.

Any other information on results incl. tables

Results with Danish QSAR Database

Model	Methyl Linolenate	Methyl Linoleate	Methyl oleate
SciQSAR	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)
Leadscope	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)
CASE Ultra	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)	Non-Sensitiser to the skin (inside the applicability domain)

As per the QSAR results from Danish QSAR Database, the final mixture will be not be classified as skin sensitiser.

 

Results with OECD QSAR Toolbox v4.3

OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation	Methyl linolenate	Methyl linoleate	Methyl oleate
General Mechanistic
Protein binding potency GSH	Not possible to classify according to these rules	Not possible to classify according to these rules	Not possible to classify according to these rules
Protein binding potency Cys (DPRA 13%)	No alert found	No alert found	No alert found
Protein binding by OASIS	No alert found	No alert found	No alert found
Protein binding by OECD	No alert found	No alert found	No alert found
Protein binding potency Lys (DPRA 13%)	No alert found	No alert found	No alert found
Endpoint Specific
Protein Binding Potency h-CLAT	No alert found	No alert found	No alert found
Protein binding alerts for skin sensitization by OASIS	No alert found	No alert found	No alert found
Protein binding alerts for skin sensitization according to GHS	No alert found	No alert found	No alert found

 

As per the profiling results, the final mixture will be not be classified as skin sensitiser.

 

 

Results with Nexus DEREK

 

Methyl Linolenate	Non sensitiser
Methyl Linoleate	Non sensitiser
Methyl oleate	Non sensitiser

 

 

No structural alerts for skin sensitization were triggered for either of the 3 ingredients. Therefore, the query mixture was predicted as non-sensitiser to the skin.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

According to DAnish QSAR Database, Nexus Derek and OECD QSAR Toolbox v4.2, the mixture of Methyl Linolenate, Methyl Linoleate and Methyl Oleate is predicted as a non-sensitiser to the skin.