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Administrative data

Endpoint:
vapour pressure
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 vapor pressure and the independent MOAfrom the QSAR Toolbox 4.3.1 was applied to assess the Vapor pressure 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:
equivalent or similar to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
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

Vapour pressure
Key result
Test no.:
#1
Vapour pressure:
0 Pa
Remarks on result:
other: Calculation method
Remarks:
Estimated value

Any other information on results incl. tables

The vapor pressure for Cocoyl proline (CAS 960241-19-4) is 0.00004252 Pa. Estimated values for each compound in the substance can be found in the attached study report.

Applicant's summary and conclusion

Conclusions:
EPISUITE model for vapor pressure and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the vapor pressure 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 Vapor pressure = 0.00004252
Executive summary:

Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for vapor pressure for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. The obtained value for vapor pressure = 0.00004252

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