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EC number: 944-251-2 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 7 January - 4 February, 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
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:
- 2-butyl-3,6-dihydro-4,6-dimethyl-2H-pyran
- EC Number:
- 246-099-6
- EC Name:
- 2-butyl-3,6-dihydro-4,6-dimethyl-2H-pyran
- Cas Number:
- 24237-01-2
- Molecular formula:
- C11H20O
- IUPAC Name:
- 2-butyl-4,6-dimethyl-3,6-dihydro-2H-pyran
- Reference substance name:
- 6-butyl-3,6-dihydro-2,4-dimethyl-2H-pyran
- EC Number:
- 246-098-0
- EC Name:
- 6-butyl-3,6-dihydro-2,4-dimethyl-2H-pyran
- Cas Number:
- 24237-00-1
- Molecular formula:
- C11H20O
- IUPAC Name:
- 6-butyl-2,4-dimethyl-3,6-dihydro-2H-pyran
- Reference substance name:
- 2-butyltetrahydro-6-methyl-4-methylene-2H-pyran
- EC Number:
- 246-101-5
- EC Name:
- 2-butyltetrahydro-6-methyl-4-methylene-2H-pyran
- Cas Number:
- 24237-02-3
- Molecular formula:
- C11H20O
- IUPAC Name:
- 2-butyl-6-methyl-4-methylenetetrahydro-2H-pyran
Constituent 1
Constituent 2
Constituent 3
- Specific details on test material used for the study:
- Material Identification (as stated in the report) : Gyrane
Appearance: Colourless to pale yellow liquid
Batch: SC00010748
Expiration date: June 07, 2015
Please note that although the substance is described in the report with the IUPAC name: 6-Butyl-3,6-dihydro-2,4-dimethyl-2H-pyran, recent analytical data had been determined the substance to be a multi-constituent described as Reaction mass of 6-butyl-3,6-dihydro-2,4-dimethyl-2H-pyran and 2-butyl-3,6-dihydro-4,6-dimethyl-2H-pyran and 2-butyltetrahydro-6-methyl-4-methylene-2H-pyran.
As the chemical manufacturing process has not changed since the report was written, the recent analytical information is relevant to the batch SC00010748 which was tested.
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.5
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- Testing was performed at 35°C (column temperature), however the values can be considered to represent 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 log Kow 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:
- In the conditions of the test, the chromatograms of Gyrane show three peaks. The peak at an average retention time of 6.58 minutes (10.6% of the relative peak area), corresponding to a partition coefficient (log value) of 3.5, corresponds to a minor constituent present in the test substance. The peaks at average retention times of 10.92 minutes (66.6% relative peak area), corresponding to a partition coefficient (log value) of 4.3 and 11.71 minutes (22.8% relative peak area) corresponding to a partition coefficient (log value) of 4.5 corresponds to three isomers.
- Executive summary:
In the conditions of the test, the chromatograms of Gyrane show three peaks. The peak at an average retention time of 6.58 minutes (10.6% of the relative peak area), corresponding to a partition coefficient (log value) of 3.5, corresponds to a minor constituent present in the test substance. The peaks at average retention times of 10.92 minutes (66.6% relative peak area), corresponding to a partition coefficient (log value) of 4.3 and 11.71 minutes (22.8% relative peak area) corresponding to a partition coefficient (log value) of 4.5 corresponds to three isomers.
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