N-Cocoyl L-Proline

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

May 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Calculation method based on the EPISUITE QSAR model for partition coefficent N-octanol/water and the independent MOAfrom the QSAR Toolbox 4.3.1 was applied to assess the LogP 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). Tthe concentration of each impurity within the substance is very low, it can be assumed that they won't interfere in the obtained value. Additionally and since a higher percentage of the composition of the substance is composed by similar compounds, grouped in similar families, the prediction could be performed only by using those compounds. The addition of the salts when applying this method, could interfere and lead to a distorted value.

Data source

Reference

Reference Type:

other:

Title:

Unnamed

Year:

2019

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Principles of method if other than guideline:

The data used to develop EPISUITE QSAR model, was tested following the OECD guideline 107.

GLP compliance:

not specified

Partition coefficient type:

octanol-water

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

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

4.77

Remarks on result:

other: Calculated method

Remarks:

Value obtained by a computational prediction

Any other information on results incl. tables

The partition coeeficient N-Octanol/Water for Cocoyl proline (CAS 960241-19-4) is 4.77. Estimated values for each compound in the substance can be found in the attached QPRF.

Applicant's summary and conclusion

Conclusions:

EPISUITE model for partition coefficient N-Octanol/Water and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the LogP 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. Additionally and since a higher percentage of the composition of the substance is composed by similar compounds, grouped in similar families, the prediction could be performed only by using those compounds. The addition of the salts when applying this method, could interfere and lead to a distorted value LogP = 4.77

Executive summary:

Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for N-octanol/water partition coefficient for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. LogP = 4.77