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EC number: 272-447-1 | CAS number: 68845-00-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 999
- Report date:
- 1999
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- rel-(1R,2R,5S)-2-ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
- Cas Number:
- 125673-86-1
- Molecular formula:
- C15H26O
- IUPAC Name:
- rel-(1R,2R,5S)-2-ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
- Reference substance name:
- rel-(1R,2S,5S)-2-ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
- Molecular formula:
- C15H26O
- IUPAC Name:
- rel-(1R,2S,5S)-2-ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
- Reference substance name:
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
- EC Number:
- 250-657-4
- EC Name:
- 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-2-one
- Cas Number:
- 31499-72-6
- Molecular formula:
- C13H22O
- IUPAC Name:
- 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
- Test material form:
- liquid
Constituent 1
Constituent 2
impurity 1
- Specific details on test material used for the study:
- Commercial Name: Boisiris
Chemical Nature: 2-ethoxy-9-methylene-2,6,6-trimethylbicyclo[3.3.1]nonane
Empirical formula: C15H26O
Molecular weight: 222.3 g/mol
CAS Number: 68845-00-1
Aspect: colourless to pale yellow liquid
Lot No.: 9000323064
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- > 6
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: extrapolated values of 6.1 and 6.3
- Details on results:
- N.B: The determination was performed at 35°C (temperature of the column), but the values obtained above can be considered to represnt the values at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances logPow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient n-octanol/water of Boisiris was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117.
The values of the partition coefficients found for Boisiris are above 6, i.e. above the validility range of the method (extrapolated values of 6.1 and 6.3). Consequently, the results will be expressed by:
Partition coefficients n-octanol/water of the two isomers of Boisiris: logPow > 6.0 .
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