3-methyl-5-propylcyclohex-2-enone

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March-April 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study, to GLP

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

celery ketone

IUPAC Name:

celery ketone

Constituent 2

Reference substance name:

3-methyl-5-propylcyclohex-2-enone

EC Number:

223-069-0

EC Name:

3-methyl-5-propylcyclohex-2-enone

Cas Number:

3720-16-9

Molecular formula:

C10H16O

IUPAC Name:

3-methyl-5-propylcyclohex-2-en-1-one

Test material form:

other: liquid

Details on test material:

- Name of test material (as cited in study report): Celery Ketone
- Substance type: Pure active substance
- Physical state: Colourless to pale yellow liquid
- Analytical purity: 99.0%
- Impurities (identity and concentrations): Not specified
- Composition of test material, percentage of components: 3-Methyl-5-propyl-2-cyclohexen-1-one 99.0%
- Isomers composition: Not applicable
- Purity test date: Not available
- Lot/batch No.: SC00008597
- Expiration date of the lot/batch: 4 December 2015
- Stability under test conditions: Not available
- Storage condition of test material: Not available

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

2.5

pH:

7

Remarks on result:

other: The determination was performed at 35 deg C (column temperature), but can be considered to represent the value at an unspecified temperature. Partition coefficients of test and reference substances are assumed to vary with temperature in the same way.

Details on results:

The log Pow was calculated from the mean retention time from two HPLC determinations, according to the equation:log Pow = a * log k + b where a was 2.5989 and b was 2.3909, both coefficients calculated from the calibration solution, and k was the "capacity factor" calculated from the "dead time", i.e. the retention time of the unretained thiourea standard.

The determination was performed at 35 deg 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 tabulated reference substances log Pow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.

Any other information on results incl. tables

	Retention time (mins)	k	log k	log Pow
Determination 1	4.308	1.0712	0.0299	2.5
Determination 2	4.309	1.0716	0.0300	2.5
Mean	4.309	1.0714	0.0299	2.5

Applicant's summary and conclusion

Conclusions:

The log Pow of Celery Ketone according to the HPLC method is 2.5.

Executive summary:

In an OECD guideline study (TG 117), conducted to GLP, the partition co-efficient (n-octanol/water, log Pow) of Celery Ketone, determined by the HPLC method, was 2.5.