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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
October 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
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:
(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Cas Number:
28973-99-1
Molecular formula:
C15H24
IUPAC Name:
(3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Constituent 2
Chemical structure
Reference substance name:
(E)-1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene
Cas Number:
25532-79-0
Molecular formula:
C15H24
IUPAC Name:
(E)-1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohex-1-ene
Constituent 3
Chemical structure
Reference substance name:
(Z)-1-methyl-4-(6-methylhepta-2,5-dien-2-yl)
Cas Number:
29837-07-8
Molecular formula:
C15H24
IUPAC Name:
(Z)-1-methyl-4-(6-methylhepta-2,5-dien-2-yl)
Constituent 4
Chemical structure
Reference substance name:
(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene
EC Number:
242-582-0
EC Name:
(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene
Cas Number:
18794-84-8
Molecular formula:
C15H24
IUPAC Name:
7,11-dimethyl-3-methylenedodeca-1,6,10-triene
Constituent 5
Chemical structure
Reference substance name:
(E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)
Cas Number:
53585-13-0
Molecular formula:
C15H24
IUPAC Name:
(E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)
Constituent 6
Chemical structure
Reference substance name:
(Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)
Cas Number:
13062-00-5
Molecular formula:
C15H24
IUPAC Name:
(Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)
Constituent 7
Chemical structure
Reference substance name:
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)
Cas Number:
869843-05-0
Molecular formula:
C15H24
IUPAC Name:
1-methyl-4-(6-methylhepta-1,5-dien-2-yl)
Constituent 8
Chemical structure
Reference substance name:
(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Cas Number:
26560-14-5
Molecular formula:
C15H24
IUPAC Name:
(3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
Constituent 9
Chemical structure
Reference substance name:
(Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene
Cas Number:
28973-97-9
Molecular formula:
C15H24
IUPAC Name:
(Z)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene
Constituent 10
Chemical structure
Reference substance name:
1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene
Cas Number:
72345-84-7
Molecular formula:
C15H24
IUPAC Name:
1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene
Constituent 11
Chemical structure
Reference substance name:
2,6,10-trimethyldodeca-2,6,9,11-tetraene
EC Number:
207-948-6
EC Name:
2,6,10-trimethyldodeca-2,6,9,11-tetraene
Cas Number:
502-61-4
Molecular formula:
C15H24
IUPAC Name:
3,7,11-trimethyldodeca-1,3,6,10-tetraene
Constituent 12
Chemical structure
Reference substance name:
Likely sesquiterpene hydrocarbons
Cas Number:
n/a
Molecular formula:
C15H24
IUPAC Name:
Likely sesquiterpene hydrocarbons
Test material form:
liquid
Details on test material:
UVCB substance
Specific details on test material used for the study:
Batch No: VE00397335
Purity: Conform
Expiration date: February 17, 2017

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
6.5
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
6.6
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
6.9
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
7
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
7.1
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
7.2
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
7.3
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
7.4
Temp.:
20 °C
pH:
7
Key result
Type:
log Pow
Partition coefficient:
7.5
Temp.:
20 °C
pH:
7
Details on results:
In the conditions of the test, the chromatograms of Bisabolene show ten peaks with relative peak areas over 1% at average retention times of 25, 16 minutes (1.8% relative peak area), corresponding to a partition coefficient (log value) of 6.5; 26.48 minutes (1.7% relative peak area), corresponding to a partition coefficient (log value) of 6.6; 33.15 minutes (1.1% relative peak area), corresponding to a partition coefficient (log value) of 6.9; 34.82 minutes (7.9% relative peak area), corresponding to a partition coefficient (log value) of 7.0; 37.78 minutes (19.3% relative peak area), corresponding to a partition coefficient (log value) of 7.1; 39.69 minutes (12.8% relative peak area), corresponding to a partition coefficient (log value) of 7.2; 42.21 minutes (4.1% relative peak area), corresponding to a partition coefficient (log value) of 7.3; 43.96 minutes (12.5% relative peak area), corresponding to a partition coefficient (log value) of 7.3; 45.88 minutes (6.5% relative peak area), corresponding to a partition coefficient (log value) of 7.4; 49.13 minutes (32.3% relative peak area), corresponding to a partition coefficient (log value) of 7.5.

Applicant's summary and conclusion

Conclusions:
The Partition Coefficient n-octanol/water of Bisabolene 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 coefficients n-octanol/water of Bisabolene:
low Pow = 6.5, 6.6, 6.9, 7.0, 7.1, 7.2, 7.3, 7.3, 7.4, and 7.5
Executive summary:

The Partition Coefficient n-octanol/water of Bisabolene 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 coefficients n-octanol/water of Bisabolene:

low Pow = 6.5, 6.6, 6.9, 7.0, 7.1, 7.2, 7.3, 7.3, 7.4, and 7.5