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EC number: 451-330-0 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 9 January 2004 to 23 January 2004
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 004
- Report date:
- 2004
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
- Cas Number:
- 357650-26-1
- Molecular formula:
- C11H18O
- IUPAC Name:
- (2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
- Reference substance name:
- (2E,5E)-5,6,7-trimethylocta-2,5-dien-4-one
- Cas Number:
- 847144-75-6
- Molecular formula:
- C11H18O
- IUPAC Name:
- (2E,5E)-5,6,7-trimethylocta-2,5-dien-4-one
- Test material form:
- liquid
Constituent 1
Constituent 2
- Specific details on test material used for the study:
- Aspect: pale yellow liquid
Purity: 96.7% ( sum of the two main peaks)
Expiration date: September 12, 2004
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 35 °C
- Remarks on result:
- other: pH not measured during testing
- Details on results:
- The determination was performed at 35°C (temperature of the column), but the values obtained above can be considered to represent the values at an unspecified, probably ambient temperature since no mention is made in the guideline of the temperature at which the tabulated reference susbtances log Pow values were determined. Partition coefficients of the test and reference susbtances are assumed to vary with the temperature in the same way.
Applicant's summary and conclusion
- Conclusions:
- The chromatogram shows one main peak at retention time 5.23 minutes, corresponding to a partition coefficient (log value) of 3.3. Therefore:
Partition coefficient n-octanl/water of Gr 85-2517 : log Pow = 3.3
The partition coefficient estimated with KOWWIN software (syracuse Research Corporation, Syracuse , NY, USA) is 3.59. This is in good agreement with the experimental value.
- Executive summary:
The Partition Coefficient n-Octanol / Water of GR 85 -2517 was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for testing of chemicals Method No. 117.
The result is:
Partition coefficient n-octanol / water of GR 85 -2517: log Pow = 3.3
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