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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
From April 15, 2013 to April 26,2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2013
Report date:
2013

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), 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:
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
EC Number:
231-926-5
EC Name:
1-(2,6,6-trimethyl-2-cyclohexen-1-yl)pent-1-en-3-one
Cas Number:
7779-30-8
Molecular formula:
C14H22O
IUPAC Name:
1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
Constituent 2
Chemical structure
Reference substance name:
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
EC Number:
204-846-3
EC Name:
3-methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
Cas Number:
127-51-5
Molecular formula:
C14H22O
IUPAC Name:
3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
impurity 1
Chemical structure
Reference substance name:
3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
EC Number:
201-231-1
EC Name:
3-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
Cas Number:
79-89-0
Molecular formula:
C14H22O
IUPAC Name:
3-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
Constituent 3
Chemical structure
Reference substance name:
1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
EC Number:
204-843-7
EC Name:
1-(2,6,6-trimethyl-1-cyclohexen-1-yl)pent-1-en-3-one
Cas Number:
127-43-5
Molecular formula:
C14H22O
IUPAC Name:
1-(2,6,6-trimethylcyclohex-1-en-1-yl)pent-1-en-3-one
Test material form:
liquid

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
>= 4 - <= 4.3
Temp.:
35 °C
pH:
7

Applicant's summary and conclusion

Conclusions:
The partition coefficient n-octanol/water of Methylionantheme 100% 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 coefficient n-octanol/water of Methylionantheme 100%:
Log P(ow)= 4.0, 4.1; 4.2 and 4.3.