(2Z)-2-phenylhex-2-enenitrile

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

06-07-2016 to 18-07-2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Well documented guideline study. All relevant validity criteria were met.

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

mass spectrometry

Type:

log Pow

Partition coefficient:

3.93

Temp.:

25 °C

pH:

7

Table 1: Partition Coefficient Results

Test	n-Octanol/water ratio	Measured concentration in n-Octanol (mg/L)	Measured concentration in aq. Phase (mg/L)	Pow	Log Pow	Mean Log Pow	± SD	Difference (max. -min.)
1	2:1	1809	0.197	9178	3.96	3.93	0.03	0.06
	1:1	1798	0.226	7954	3.90
	1:2	1766	0.214	8268	3.92
2	2:1	1823	0.206	8855	3.95	3.93	0.01	0.03
	1:1	1814	0.217	8349	3.92
	1:2	1851	0.218	8478	3.93

SD: Standard deviation

Conclusions:

The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at 25 °C.

Executive summary:

The partition coefficient of the substance was determined according to the flask method of OECD TG 107 and EU Method A.8. The test was performed at a temperature of 20 to 25 ± 1 °C in two independent replicates (test vessels of different equilibration times) with three sub-replicates (different n-octanol/water ratio samples). The equilibration times included 2 days and 5 days equilibration.Both phases of each sample were analysed via HPLC-DAD using the test item for external calibration. The analytical method for the determination of the test item was validated and tested with satisfactory results in regard to linearity, accuracy, precision and specificity for each of the used test systems. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.06 log. The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at approximately 25 ± 1 °C and pH 7.0.

Description of key information

log Pow (flask method) = 3.93 ± 0.03 at ca. 25 ± 1 °C and pH 7.0, OECD TG 107, 2016

Key value for chemical safety assessment

Log Kow (Log Pow):

3.93

at the temperature of:

25 °C

Additional information

Key study : OECD 107, 2016 : The partition coefficient of the substance was determined according to the flask method of OECD TG 107 and EU Method A.8. The test was performed at a temperature of 20 to 25 ± 1 °C in two independent replicates (test vessels of different equilibration times) with three sub-replicates (different n-octanol/water ratio samples). The equilibration times included 2 days and 5 days equilibration.Both phases of each sample were analysed via HPLC-DAD using the test item for external calibration. The analytical method for the determination of the test item was validated and tested with satisfactory results in regard to linearity, accuracy, precision and specificity for each of the used test systems. The mean log Pow values in the equilibration time for each replicate fell within a range of ± 0.06 log. The octanol / water partition coefficient was determined to be log Pow = 3.93 ± 0.03 at approximately 25 ± 1 °C and pH 7.0.