Registration Dossier
Registration Dossier
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EC number: 949-231-7 | CAS number: -
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- May 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calculation method based on the EPISUITE QSAR model for water solubility and the independent MOA from the QSAR Toolbox 4.3.1 was applied to assess the water solubility 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). 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.
Data source
Reference
- Reference Type:
- other:
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Principles of method if other than guideline:
- The data used to develop EPISUITE QSAR model, was tested following the OECD guideline 105.
- 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
Water solubility
- Key result
- Water solubility:
- 67.6 mg/L
- Conc. based on:
- other: calculatrion mehotd
- Remarks on result:
- other: Estimated value
- Remarks:
- Calculation method
Any other information on results incl. tables
The water solubility for Cocoyl proline (CAS 960241-19-4) is 67.6 mg/L. Estimated values for each compound in the substance can be found in the attached QPRF.
Applicant's summary and conclusion
- Conclusions:
- EPISUITE model for water solubility and the independent MOA method from QSAR Toolbox V.4.3.1. have been used to predict the water solubility 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. Water solubility = 67.6 mg/L
- Executive summary:
Regulatory purpose: This study was designed to generate estimated in silico (nontesting) data for Water solubility for Cocoyl proline (CAS 960241-19-4) to be used in the regulatory framework of REACH. Water solubility = 67.6 mg/L
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