Reaction mass of 1-(3,3-dimethylcyclohexyl)ethyl acetate and 2,6,6-trimethylcycloheptanol acetate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March 15, 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

GLP compliance:

yes

Remarks:

Swiss Federal Office of Public Health, Consumer protection directorate, Notification authority for chemicals, Bern, Switzerland

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 4.57 - <= 4.79

Temp.:

20 °C

pH:

7.39

Remarks on result:

other: based on four peaks representing >95% of the test item (area %)

Results of the calibration

The R² fit of the calibration curve used was 0.9956. The deviations of calculated log Pow-values from actual log Pow-values were 2.5 % at maximum. This reflects the linear correlation between the logarithms of the capacity factors of the HPLC system and the log Pow-values of the reference items in the applied range of 3.0 to 6.5.

Results of the partition coefficient determination for the test item

The test item showed a chromatographic profile consisting of several peaks. It could be verified that the four peaks with retention times between 8.3 and 9.7 minutes are representing more than 95 % of the test item (area %). The evaluation was based on these peaks.The log Pow-values for the compounds relating to these peaks were found to be 4.57 (Peak 1), 4.62 (Peak 2), 4.69 (Peak 3) and 4.79 (Peak 4). The data are given in the following table.

Peak Number	Solution	Run	Retention Time [min]
Thiourea (dead time)	Solution 1	1^strun	1.073
		2^ndrun	1.073
	Solution 2	1^strun	1.067
		2^ndrun	1.067
Peak Number	Solution	Run	Retention Time [min]	log k'	Log Pow	Mean	Standard Deviation
Test Item Peak 1	Solution 1	1^strun	8.380	0.833	4.57	4.57	±0.01
		2^ndrun	8.380	0.833	4.57
	Solution 2	1^strun	8.373	0.836	4.58
		2^ndrun	8.373	0.836	4.58
Test Item Peak 2	Solution 1	1^strun	8.620	0.847	4.61	4.62	±0.00
		2^ndrun	8.627	0.848	4.61
	Solution 2	1^strun	8.613	0.850	4.62
		2^ndrun	8.613	0.850	4.62
Test Item Peak 3	Solution 1	1^strun	9.080	0.873	4.69	4.69	±0.00
		2^ndrun	9.087	0.873	4.69
	Solution 2	1^strun	9.073	0.875	4.70
		2^ndrun	9.073	0.875	4.70
Test Item Peak 4	Solution 1	1^strun	9.700	0.905	4.79	4.79	±0.00
		2^ndrun	9.707	0.906	4.79
	Solution 2	1^strun	9.693	0.908	4.80
		2^ndrun	9.693	0.908	4.80

Conclusions:

The partition coefficient (n-octanol/water) of the test item was determined using the HPLC method. The log Pow-values based on four peaks representing more than 95 % of the test item (area %) ranged from 4.57 to 4.79.

Description of key information

Log Pow range: 4.57 to 4.79 at 20°C (OECD 117, HPLC Method)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.79

at the temperature of:

20 °C

Additional information

The partition coefficient (n-octanol/water) of the test item was determined using the HPLC method. Since the test item is a mixture of several constituents, the log Pow-values of the compounds assigned to each peak were evaluated. The peaks with retention times in a range of 16.7 to 20.8 minutes are representing more than 95 % of the test item (area %). The evaluation was based on these peaks and the log Pow-values ranged from 4.57 to 4.79.