N-Cocoyl L-Proline

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

March 2019 - April 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Calculation method based on the automated workflow for skin sensitisation (OECD 406  Guinea Pig Maximisation Test (GMPT))) and the independent MOAfrom the QSAR Toolbox 4.3.1 was applied to assess the skin sensitisation of cocoyl proline. The method, is considered acceptable because a higher percentage of the concentration is represented by structurally similar compounds. Thus, they can be grouped to perform the study. All of them are tertiary amines and share different organic groups and structures (view attached report). Additionally, the concentration of each impurity within the substance is very low, it can be assumed that they won't interfere in the obtained value.

Data source

Reference

Reference Type:

other:

Title:

Unnamed

Year:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 406 (Skin Sensitisation)

Principles of method if other than guideline:

The data used to develop EPISUITE QSAR model, was tested following the OECD guideline 406.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-(1-oxododecyl)-L-proline

Cas Number:

58725-39-6

Molecular formula:

C17H31NO3

IUPAC Name:

1-(1-oxododecyl)-L-proline

Constituent 2

Reference substance name:

1-(1-oxotetradecyl)-L-Proline

Cas Number:

86282-96-4

Molecular formula:

C19H35NO3

IUPAC Name:

1-(1-oxotetradecyl)-L-Proline

Constituent 3

Reference substance name:

1-(1-oxodecyl)-L-Proline

Cas Number:

86282-95-3

Molecular formula:

C15H27NO3

IUPAC Name:

1-(1-oxodecyl)-L-Proline

Constituent 4

Reference substance name:

1-(1-oxooctyl)-L-Proline

Cas Number:

86282-94-2

Molecular formula:

C13H23NO3

IUPAC Name:

1-(1-oxooctyl)-L-Proline

Constituent 5

Reference substance name:

1(1-oxohexadecyl)-L-proline

Cas Number:

59441-32-6

Molecular formula:

C21H39NO3

IUPAC Name:

1(1-oxohexadecyl)-L-proline

Constituent 6

Reference substance name:

Dodecanoylprolyl-Lproline

IUPAC Name:

Dodecanoylprolyl-Lproline

Constituent 7

Reference substance name:

Tetradecanoylprolyl-L-proline

IUPAC Name:

Tetradecanoylprolyl-L-proline

Constituent 8

Reference substance name:

Palmitoylprolyl-L-proline

IUPAC Name:

Palmitoylprolyl-L-proline

Constituent 9

Reference substance name:

1-(1-oxooctadecyl)-L-proline

Molecular formula:

C23H43NO3

IUPAC Name:

1-(1-oxooctadecyl)-L-proline

Constituent 10

Reference substance name:

potassium;chloride

Cas Number:

7447-40-7

Molecular formula:

KCl

IUPAC Name:

potassium;chloride

Constituent 11

Reference substance name:

Reference substance 001

Cas Number:

1310-58-3

Molecular formula:

KOH

Constituent 12

Reference substance name:

Tripotassium phosphate

Cas Number:

7778-53-2

IUPAC Name:

Tripotassium phosphate

impurity 1

Reference substance name:

Unknown impurities

IUPAC Name:

Unknown impurities

Results and discussion

In vivo (non-LLNA)

Results

Key result

Reading:

other: Estimation method

Group:

other: Estimation method

Remarks on result:

no indication of skin sensitisation

Any other information on results incl. tables

Cocoyl proline (CAS 960241-19-4) is non-sensitizer. Estimated values for each compound in the substance can be found in the attached QPRF.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Automated workflow for skin sensitisation and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the skin sensitisation for Cocoyl proline (CAS 960241-19-4). Since the concentration of each impurity within the substance is very low, it can be assumed that they won't interfere in the obtained value. The substance is non-sensitizer.

Executive summary:

Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for skin sensitisation for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. The substance is non-sensitiser.