Registration Dossier

Diss Factsheets

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:
2015
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

Constituent 1
Chemical structure
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
Constituent 2
Chemical structure
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
Constituent 3
Chemical structure
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
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.