Registration Dossier
Registration Dossier
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EC number: 700-426-3 | CAS number: 502962-81-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 006
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Guideline:
- other: The estimation was performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, © 2000 U.S. Environmental Protection Agency.
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The estimation was performed by fragment constant methodology using specialist chemical estimation software, KOWWIN, © 2000 U.S. Environmental Protection Agency. The software was validated with reference substances which had one or more functional groups present in components of the test material.
- GLP compliance:
- no
- Type of method:
- other: QSAR
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- 3.92
- Remarks on result:
- other: Component: Lithium salt of oleic acid
- Type:
- log Pow
- Partition coefficient:
- 3.7
- Remarks on result:
- other: Component: Lithium salt of linoleic acid
Any other information on results incl. tables
Results
The Log10Powof the test material has been predicted using chemical estimation software. The results are as follows:
Table6.2
Component |
KOWWIN log10Pow |
Lithium salt of oleic acid |
3.92 |
Lithium salt of linoleic acid |
3.70 |
The chemical structure input is indicative of the structure at an environmentally relevant pH (5-9).
The calculations are illustrated in attached Appendix 4.
Applicant's summary and conclusion
- Conclusions:
- No experimental determination of partition coefficient could be performed as the test material exhibited the properties of a surfactant. Therefore the partition coefficient was calculated using specialist chemical estimation software. The results are shown below:
Component KOWWIN log10 Pow
Lithium salt of oleic acid 3.92
Lithium salt of linoleic acid 3.70 - Executive summary:
Partition Coefficient.
The test material emulsified in the n-octanol/water system thus preventing the determination by the shake-flask method. The HPLC method is also not suitable. Therefore using specialist chemical estimation software, the partition coefficient of the test has been calculated. The results are shown below:
Component
KOWWIN log10Pow
Lithium salt of oleic acid
3.92
Lithium salt of linoleic acid
3.70
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