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EC number: 946-360-0 | CAS number: -
Partition coefficient
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:
- 2 017
- 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
- 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
- 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
- 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)
- 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
- 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)
- 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)
- 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)
- 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
- 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
- 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
- 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
- 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
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Constituent 6
Constituent 7
Constituent 8
Constituent 9
Constituent 10
Constituent 11
Constituent 12
- 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
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