N-Cocoyl L-Proline

Acute Toxicity: oral

Administrative data

Endpoint:

acute toxicity: oral

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

April 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Trend analysis for acute oral toxicity and the independent MOAfrom the QSAR Toolbox 4.3.1 was applied to assess the acute oral toxicity 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 401 (Acute Oral Toxicity)

GLP compliance:

no

Test type:

other: Estimation method

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

Effect levels

Key result

Sex:

not specified

Dose descriptor:

LD50

Effect level:

9 310 mg/kg bw

Based on:

other: Estimated value

Remarks:

Calculation method

Remarks on result:

other: Estimated value

Remarks:

Calculation method

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Trend analysis and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the Acute oral toxicity of Cocoyl proline (CAS 960241-19-4). Since the concentration of each impurity within the substance is very low, it could be assumed that they won't interfere in the obtained value. Acute oral toxicity in rat after 24 hours = 9310 mg/kg

Executive summary:

Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for Acute oral toxicity for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. Acute oral toxicity = 9310 mg/kg bw. Since the value obtained for the compound is higer than 2000 mg/kg bw, the compound could not be classified within the CLP categories. Thus, cocoyl proline is considered non-toxic.