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Partition coefficient

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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:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
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.