(10E)-oxacycloheptadec-10-en-2-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018

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:

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: July 2016; signature: January 2017

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

mass spectrometry

Type:

log Pow

Partition coefficient:

5.87

Temp.:

25 °C

pH:

6

Table 1: 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	67.24	26591	0.0347	765340	5.88	5.81	0.05	0.92
	72.65	24197	0.0387	624965	5.80
	90.69	26110	0.0457	571693	5.76
	95.69	25301	0.0401	631145	5.80
2	67.24	24243	0.0294	823814	5.92	5.88	0.06	1.05
	72.65	24824	0.0278	894149	5.95
	90.69	25040	0.0384	651257	5.81
	95.69	25255	0.0354	712576	5.85
3	67.24	24557	0.0264	929472	5.97	5.94	0.07	1.17
	72.65	25385	0.0251	1012259	6.01
	90.69	24544	0.0352	697254	5.84
	95.69	26488	0.0303	873782	5.94
				log POW,Av		5.87
				slog POW,Av		0.07

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 = 5.87 ± 0.07 at 25 ± 1 °C and pH 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 5.896 (start) and 6.00 (end) during the study. Analytical evaluation was performed using GC-MS on a capillary 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 = 5.87 ± 0.07 at 25 ± 1 °C and pH 6.0.

Description of key information

log Pow (slow stir) = 5.87 ± 0.07 at 25 ± 1 °C and pH 6.0, OECD TG 123, 2018

Key value for chemical safety assessment

Log Kow (Log Pow):

5.87

at the temperature of:

25 °C

Additional information

 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 5.896 (start) and 6.00 (end) during the study. Analytical evaluation was performed using GC-MS on a capillary 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 = 5.87 ± 0.07 at 25 ± 1 °C and pH 6.0.