Cyclohexanepropanol, 2,2,3,6-tetramethyl-.alpha.-propyl-

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09-12-2019 to 05-02-2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Guideline study performed under GLP. All relevant validity criteria were met.

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.23 Partition Coefficient (1-Octanol/Water): Slow-Stirring Method

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected: August 2018 ; signature: November 2018

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

Type:

log Pow

Partition coefficient:

ca. 5.97

Temp.:

25 °C

pH:

7

Remarks on result:

other: basis of all constituent-isomers constituting one peak

Conclusions:

The octanol / water partition coefficient was determined to be log Pow = 5.97 at 25 ± 0.5 °C and ca. pH 7.0.

Executive summary:

The partition coefficient of the substance was determined according to OECD TG 123 slow stirring method under GLP, at 25 ± 0.5 °C from three independent replicates (test vessels) with four to eight utilised out of up to eight sub-replicates (samples). The pH-value of the aqueous phases was determined by a pH-meter. The pH of the aqueous phase at t=212 : 55 (hours : mins) ; equilibration (before) was pH: 6.8 to 7.1 in all replicates and at t= 527 : 50 hours (hours : mins) ; equilibration (after) was pH: 6.9 – 7.2. Analytical evaluation was performed using GC-FID on a capillary analytical column using an internal calibration reference substance. The analytical method was validated. The linearity of the detector response with respect to concentration was assessed for aqueous and organic phases respectively, and satisfactory correlation coefficient (r) of 0.999 obtained. For each of the three test vessels, the slope of the correlation was tested statistically to ensure it did not differ significantly from zero. This was performed using the t-test and a probability value of P = 0.05 (6 [vessel 1] and 2 [vessels 2 and 3] degrees of freedom). A slope not significantly different from zero of at least 4 points verified the attainment of equilibrium. Mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.3 log. Equilibrium was evident from 499 hours 20 minutes equilibration time. As equilibrium was confirmed, the mean log10 Pow, the standard deviation and variance was calculated for each vessel and then allowed the final variance weighted average and standard deviation to be calculated as the definitive result for the test. The octanol / water partition coefficient was determined to be log Pow = 5.97 at 25 ± 0.5 °C and ca. pH 7.0.

Description of key information

log Pow (slow stir) = 5.97 at 25 ± 0.5 °C and pH ca. 7.0, OECD TG 123, 2020

Key value for chemical safety assessment

Log Kow (Log Pow):

5.97

at the temperature of:

25 °C

Additional information

Key study : OECD TG 123, 2020 : The partition coefficient of the substance was determined according to OECD TG 123 slow stirring method under GLP, at 25 ± 0.5 °C from three independent replicates (test vessels) with four to eight utilised out of up to eight sub-replicates (samples). The pH-value of the aqueous phases was determined by a pH-meter. The pH of the aqueous phase at t=212 : 55 (hours : mins) ; equilibration (before) was pH: 6.8 to 7.1 in all replicates and at t= 527 : 50 hours (hours : mins) ; equilibration (after) was pH: 6.9 – 7.2. Analytical evaluation was performed using GC-FID on a capillary analytical column using an internal calibration reference substance. The analytical method was validated. The linearity of the detector response with respect to concentration was assessed for aqueous and organic phases respectively, and satisfactory correlation coefficient (r) of 0.999 obtained. For each of the three test vessels, the slope of the correlation was tested statistically to ensure it did not differ significantly from zero. This was performed using the t-test and a probability value of P = 0.05 (6 [vessel 1] and 2 [vessels 2 and 3] degrees of freedom). A slope not significantly different from zero of at least 4 points verified the attainment of equilibrium. Mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.3 log. Equilibrium was evident from 499 hours 20 minutes equilibration time. As equilibrium was confirmed, the mean log10 Pow, the standard deviation and variance was calculated for each vessel and then allowed the final variance weighted average and standard deviation to be calculated as the definitive result for the test. The octanol / water partition coefficient was determined to be log Pow = 5.97 at 25 ± 0.5 °C and ca. pH 7.0.