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EC number: 949-231-7 | CAS number: -
Vapour pressure
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:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- GLP compliance:
- no
Test material
- Reference substance name:
- 1-(1-oxododecyl)-L-proline
- Cas Number:
- 58725-39-6
- Molecular formula:
- C17H31NO3
- IUPAC Name:
- 1-(1-oxododecyl)-L-proline
- Reference substance name:
- 1-(1-oxotetradecyl)-L-Proline
- Cas Number:
- 86282-96-4
- Molecular formula:
- C19H35NO3
- IUPAC Name:
- 1-(1-oxotetradecyl)-L-Proline
- Reference substance name:
- 1-(1-oxodecyl)-L-Proline
- Cas Number:
- 86282-95-3
- Molecular formula:
- C15H27NO3
- IUPAC Name:
- 1-(1-oxodecyl)-L-Proline
- Reference substance name:
- 1-(1-oxooctyl)-L-Proline
- Cas Number:
- 86282-94-2
- Molecular formula:
- C13H23NO3
- IUPAC Name:
- 1-(1-oxooctyl)-L-Proline
- Reference substance name:
- 1(1-oxohexadecyl)-L-proline
- Cas Number:
- 59441-32-6
- Molecular formula:
- C21H39NO3
- IUPAC Name:
- 1(1-oxohexadecyl)-L-proline
- Reference substance name:
- Dodecanoylprolyl-Lproline
- IUPAC Name:
- Dodecanoylprolyl-Lproline
- Reference substance name:
- Tetradecanoylprolyl-L-proline
- IUPAC Name:
- Tetradecanoylprolyl-L-proline
- Reference substance name:
- Palmitoylprolyl-L-proline
- IUPAC Name:
- Palmitoylprolyl-L-proline
- Reference substance name:
- 1-(1-oxooctadecyl)-L-proline
- Molecular formula:
- C23H43NO3
- IUPAC Name:
- 1-(1-oxooctadecyl)-L-proline
- Reference substance name:
- potassium;chloride
- Cas Number:
- 7447-40-7
- Molecular formula:
- KCl
- IUPAC Name:
- potassium;chloride
- Reference substance name:
- Reference substance 001
- Cas Number:
- 1310-58-3
- Molecular formula:
- KOH
- Reference substance name:
- Tripotassium phosphate
- Cas Number:
- 7778-53-2
- IUPAC Name:
- Tripotassium phosphate
- Reference substance name:
- Unknown impurities
- IUPAC Name:
- Unknown impurities
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
impurity 1
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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