1-methoxy-4-[3-methyl-4-(2-phenylethoxy)but-3-en-1-yl]benzene

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

02-08-2021 to 06-08-2021

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

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:

equivalent or similar 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: November 2019 ; signature: August 2020

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Analytical method:

liquid chromatography

photometric method

Key result

Type:

log Pow

Partition coefficient:

5.889

Temp.:

25 °C

pH:

ca. 6

Remarks on result:

other: log Pow: 5.889 ± 0.001

Table 1.0: Partition Coefficient Results

Replicate	Test	Measured concentration		POW	Log POW
number	Duration [h]	in n-octanol [mg/L]	in aq. Phase [mg/L]		Single	Mean	SD ±	CV
1	47.18	28899	0.0369	783098	5.894	5.889	0.006	0.10
	52.20	28094	0.0365	769543	5.886
	69.20	28283	0.0371	762901	5.882
	75.33	28955	0.0368	785814	5.895
2	47.18	28481	0.0405	702800	5.847	5.876	0.036	0.61
	52.20	28494	0.0336	847517	5.928
	69.20	28072	0.0380	739158	5.869
	75.33	28229	0.0388	728095	5.862
3	47.18	29436	0.0370	795214	5.900	5.890	0.037	0.64
	52.20	28692	0.0348	825619	5.917
	69.20	30780	0.0379	811679	5.909
	75.33	28884	0.0422	684075	5.835
				Log Pow mean		5.885
				log POW,Av		5.889
				slog POW,Av		0.001

aq. Phase = Aqueous phase

POW = Partition coefficient (n-octanol / water)

Log POW = Decadic logarithm of the partition coefficient (n-octanol / water)

SD = Standard deviation

CV = Coefficient of variation [%]

log POW,Av = Weighted average value of log POW

slog POW,Av = Weighted standard deviation

Conclusions:

The octanol / water partition coefficient was determined to be log Pow = 5.889 ± 0.001 at 25 ± 1 °C and pH ca. 6.0.

Executive summary:

The partition coefficient of the substance was determined according to OECD TG 123 : slow stirring method under GLP, at 25 ± 1 °C from three independent replicates (test vessels) with four sub-replicates (samples). The pH-value of the aqueous phases was determined by a pH-meter. The mean pH was in range of 5.878 (start) and 6.026 (end) during the study. Analytical evaluation was performed using HPLC-DAD on a reversed phase analytical column using the test item for external calibration. The analytical method was validated with satisfactory results regarding linearity, limit of quantification, accuracy, precision and specificity. The temperatures were kept constant at 25 ± 1 °C. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.3 log and equilibrium was determined by the regression line of the log Pow value vs. sampling time. A slope not significantly different from zero of at least 4 points verified the attainment of equilibrium. The octanol / water partition coefficient was determined to be log Pow = 5.889 ± 0.001 at 25 ± 1 °C and pH ca. 6.0.

Description of key information

log Pow (slow stir) = 5.889 ± 0.001 at 25 ± 1 °C and pH ca. 6.0, OECD TG 123, 2022

Key value for chemical safety assessment

Log Kow (Log Pow):

5.889

at the temperature of:

25 °C

Additional information

Key study : OECD TG 123, 2022 : The partition coefficient of the substance was determined according to OECD TG 123 : slow stirring method under GLP, at 25 ± 1 °C from three independent replicates (test vessels) with four sub-replicates (samples). The pH-value of the aqueous phases was determined by a pH-meter. The mean pH was in range of 5.878 (start) and 6.026 (end) during the study. Analytical evaluation was performed using HPLC-DAD on a reversed phase analytical column using the test item for external calibration. The analytical method was validated with satisfactory results regarding linearity, limit of quantification, accuracy, precision and specificity. The temperatures were kept constant at 25 ± 1 °C. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.3 log and equilibrium was determined by the regression line of the log Pow value vs. sampling time. A slope not significantly different from zero of at least 4 points verified the attainment of equilibrium. The octanol / water partition coefficient was determined to be log Pow = 5.889 ± 0.001 at 25 ± 1 °C and pH ca. 6.0.