Registration Dossier

Diss Factsheets

Administrative data

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

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2014
Report date:
2014

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-methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
EC Number:
257-942-2
EC Name:
1-methyl-4-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
Cas Number:
52475-86-2
Molecular formula:
C14H22O
IUPAC Name:
1-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
Constituent 2
Chemical structure
Reference substance name:
1-methyl-3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
EC Number:
257-941-7
EC Name:
1-methyl-3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbaldehyde
Cas Number:
52474-60-9
Molecular formula:
C14H22O
IUPAC Name:
1-methyl-3-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde
Specific details on test material used for the study:
Commercial Name: Precyclemone B
Givaudan Code No.: 8423753
Empirical Formula: C14H22O
Molecular weight: 206.32 g/mol
CAS No.: 52474-60-6; 52475-86-2
Aspect: colourless to pale yellow liquid
Lot No.: SC00011118
Purity: 99.7% (sum of 2 peaks)
Expiration date: February 06, 2015

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
4.8
Temp.:
35 °C
pH:
7
Details on results:
Note: The determination was performed at 35°C (temperature of the column), but the value obtained above can be considered to represent the value at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabluated reference substances logPow 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 Precyclemone B show one peak at an average retention time of 13.484 minutes, corresponding to a partition coefficient (log value) of 4.8. Thereore: Partition coefficient n-octanol/water of Precyclemone B is logPow = 4.8.

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