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Registration Dossier
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EC number: 947-756-6 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- March 15th, 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- QSAR was performed on the oleic acid, as a representative structure and predominant constituent of the fatty acids in the substance XP 453. Fatty acid is a product of the fast hydrolysis of XP 453.
- Justification for type of information:
- 1. SOFTWARE iSafeRat® HA-QSAR toolbox v2.4
2. MODEL (incl. version number) iSafeRat® holistic HA-QSAR v1.8
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not applicable
- Remarks:
- QSAR Model
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Oleic acid
- Cas Number:
- 112-80-1
- Molecular formula:
- C18H34O2
- IUPAC Name:
- Oleic acid
- Test material form:
- other: Not applicable for QSAR
Constituent 1
- Specific details on test material used for the study:
- QSAR was performed on the oleic acid, as a representative structure and predominant constituent of the fatty acids in the substance XP 453. Fatty acid is a product of the fast hydrolysis of XP 453.
Study design
- Analytical method:
- other: Not applicable to QSAR study.
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.4
- Temp.:
- 25 °C
- pH:
- 4
- Details on results:
- The log D are calculated as follows:
pH; log D at 25°C; major form of the molecule
4; 7.4; unionised
7; 5.4; ionised
10; 2.4; ionised
Applicant's summary and conclusion
- Conclusions:
- The log KOW is calculated for the neutral form of the test item as equal to 7.4 at 25°C.
The log D are calculated as follows:
pH; log D at 25°C; major form of the molecule
4; 7.4; unionised
7; 5.4; ionised
10; 2.4; ionised
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