(E)-dodec-2-en-1-al

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2015

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

GLP compliance:

yes (incl. QA statement)

Remarks:

inspected June 2013; signature: November 2013

Type of method:

other: slow stirring method

Partition coefficient type:

octanol-water

Analytical method:

other: gas chromatography with mass selective detection (GC MS)

Type:

log Pow

Partition coefficient:

4.892

Temp.:

25 °C

pH:

5.51

Remarks on result:

other: n=3; weighted SD = 0.013

Table1: Partition Coefficient Results

Replicate	Test	Measured concentration		POW	Log POW
number	Duration [h]	in n-octanol [mg/L]	in aq. Phase1) [mg/L]		Single	Mean	SD ±	CV
1	115.25	13618	0.165	82672	4.92	4.90	0.07	1.47
	120.25	14059	0.172	81682	4.91
	137.92	14850	0.162	91423	4.96
	142.92	12632	0.203	62173	4.79
2	115.25	14239	0.158	89992	4.95	4.91	0.05	0.96
	120.25	14313	0.158	90441	4.96
	137.92	15257	0.205	74601	4.87
	142.92	15590	0.208	74992	4.88
3	115.25	13750	0.166	82813	4.92	4.87	0.05	0.95
	120.25	14258	0.182	78401	4.89
	137.92	14888	0.225	66193	4.82
	142.92	15614	0.228	68500	4.84
				log POW,Av		4.892
				slog POW,Av		0.013

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 = 4.892 ± 0.013 at 25 ± 1 °C and pH 5.508.

Executive summary:

The partition coefficient of the substance was determined according to OECD TG 123 slow stirring method 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 5.647 (start) and 5.508 (end) during the study. Analytical evaluation was performed using LC-MS/MS on a reverse 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 = 4.892 ± 0.013 at 25 ± 1 °C.

Description of key information

Slow stir log Pow = 4.892 ± 0.013 at 25 ± 1 °C, OECD TG 123, 2016

Key value for chemical safety assessment

Log Kow (Log Pow):

4.892

at the temperature of:

25 °C

Additional information

Key data : OECD TG 123, 2016 : The partition coefficient of the substance was determined according to OECD TG 123 slow stirring method 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 5.647 (start) and 5.508 (end) during the study. Analytical evaluation was performed using LC-MS/MS on a reverse 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 = 4.892 ± 0.013 at 25 ± 1 °C.