Registration Dossier
Registration Dossier
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EC number: - | CAS number: -
Partition coefficient
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: calculated result with ACD Physchem Suite version 12.5
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: QSAR-method
- Deviations:
- yes
- Remarks:
- QSAR-method
- Principles of method if other than guideline:
- calculated result with ACD Physchem Suite version 12.5
- GLP compliance:
- no
- Type of method:
- other: QSAR-method
- Partition coefficient type:
- octanol-water
Test material
Constituent 1
Results and discussion
Partition coefficientopen allclose all
- Type:
- log Pow
- Partition coefficient:
- -3.12
- pH:
- 4
- Remarks on result:
- other: Cation
- Type:
- log Pow
- Partition coefficient:
- -3.12
- pH:
- 7
- Remarks on result:
- other: Cation
- Type:
- log Pow
- Partition coefficient:
- 0.12
- pH:
- 4
- Remarks on result:
- other: Anion
- Type:
- log Pow
- Partition coefficient:
- -2.01
- pH:
- 7
- Remarks on result:
- other: Anion
- Type:
- log Pow
- Partition coefficient:
- -3.43
- pH:
- 9
- Remarks on result:
- other: Anion
- Details on results:
- 1,3-dimethylimidazolidine cation has been a calculated log p of -3.12 +- 0.38 (neutral form). The cation is stable and the log D has the same values
between pH=0 and pH=14.
The propionate anion has been a calculated log p of 0.19+-0.18 neutral form). The anion has been a calculated log D of pH=4 of 0.12,
pH=7 of -2.01 and pH=9 of -3.43.
Applicant's summary and conclusion
- Conclusions:
- result of partition coefficient shows 1,3-dimethylimidazolidine cation has been a calculated log p of -3.12 +- 0.38 (neutral form)
and 1,3-dimethylimidazolidine anion a log p of 0.19+-0.18 (neutral form), calculated result with ACD Physchem Suite version 12.5
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