Registration Dossier

Diss Factsheets

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

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.