(4R,6R)-4-Hydroxy-2,2,6-trimethylcyclohexanone / 60046-50-6

Partition coefficient

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:

other: see 'Remark'

Remarks:

The test was carried out in compliance with OECD Guidelines for Testing of Chemicals No. 107 "Partition coefficient: Shake Flask Method", 1995 and No. 117 "Partition coefficient: High Performance Liquid Chromatography Method", 1989, and EEC Directive 92/69, Part A.8 "Partition coefficient", 1992, with no deviations reported.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2000

Report date:

2000

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

Swiss Federal Department of the Interior

Type of method:

other: shake-flask and HPLC methods applied

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

(4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one

EC Number:

700-052-0

Cas Number:

60046-50-6

Molecular formula:

C9H16O2

IUPAC Name:

(4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one

Details on test material:

- Name of test material (as cited in study report): Actinol
- Physical state: White solid
- Analytical purity: 99.5 %
- Lot/batch No.: 410016
- Expiration date of the lot/batch: 31 July 2000
- Stability under test conditions: max 5 days
- Storage condition of test material: At room temperature, protected from sunlight
- Other:

Study design

Analytical method:

gas chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

1.1

Temp.:

21 °C

pH:

5

Details on results:

The log Pow was calculated from each of the six vessels and was found to be in the range of 1.1 to 1.13. In order to check the analytical work, the mass balance for each vessel was calculated and the recovery of the test substance was found to be in the range of 100 to 104 %.

Any other information on results incl. tables

Table 2: Determination of the log Pow

Sample no.	Concentration of Actinol found in the		pH of the aqueous phase	Pow	log Pow
	n-octanol phase (ug/mL)	aqueous phase (ug/mL)
1	1547.4	118.7	5	13.036	1.12
2	1582.2	119.7	5	13.222	1.12
3	1483.9	115.2	5	12.877	1.11
4	1456.8	115.7	5	12.591	1.10
5	1434.7	107.4	5	13.353	1.13
6	1422.9	104.4	5	13.630	1.13
Mean value Standard deviation				13.118	1.1
				0.366	0.012

Applicant's summary and conclusion

Conclusions:

The coeffcient of Actinol partitioning between octanol and water was determined to be log Pow = 1.1 using the flask shaking method.

Executive summary:

The determination of the partition coefficient log Pow of Actinol was performed using the flask shaking method as described in OECD Guideline no. 107 and EEC Directive 92/69, A.8.

During the main study, three tests were carried out, each in duplicate, with volume ratios of the solvents of 1:1, 2:1, and 1:2. After equilibration the concentration of the test substance was determined in every phase by GC. The results of the measurements are summarised in Table 2. The tabulated values represent rounded results, which were obtained by calculation using the exact raw data. The log Pow was calculated for each of the six vessels and was found to be in the range of 1.10 to 1.13.

In order to check the analytical work, the mass balance for each vessel was calculated and the recovery of the test substance was found to be in the range of 100 to 104 %.

The partition coefficient of Actinol for partitioning between octanol and water was determined to be log Pow = 1.1 using the flask shaking method.