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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 Nov 2015 - 09 Sep 2016
Reliability:
1 (reliable without restriction)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.23
Temp.:
21 °C
pH:
7.43
Remarks on result:
other: Ratio water/octanol 1:1
Type:
log Pow
Partition coefficient:
2.18
Temp.:
21 °C
pH:
7.63
Remarks on result:
other: Ratio water/octanol 1:1
Type:
log Pow
Partition coefficient:
2.29
Temp.:
21 °C
pH:
8.09
Remarks on result:
other: Ratio water/octanol 2:1
Type:
log Pow
Partition coefficient:
2.23
Temp.:
21 °C
pH:
8.13
Remarks on result:
other: Ratio water/octanol 2:1
Type:
log Pow
Partition coefficient:
2.03
Temp.:
21 °C
pH:
7.98
Remarks on result:
other: Ratio water/octanol 1:2
Type:
log Pow
Partition coefficient:
2.07
Temp.:
21 °C
pH:
8.04
Remarks on result:
other: Ratio water/octanol 1:2
Key result
Type:
log Pow
Partition coefficient:
2.17
Temp.:
21 °C
pH:
7.43 - 8.13
Remarks on result:
other: Mean log Pow

         Results

1.1           Concentration of AD 1 in Stock Solution

Table 1: Concentration of the stock solution in n-octanol saturated with water

Medium

Nominal conc. of analyte

Determined conc. of analyte

Recovery

 

[mg/L]

[mg/L]

[%]

n-octanol

1500

1336

89.1

1.2           Determination of Partition Coefficient Pow

Table 2: Data for Pow determination

Ratio

water/ octanol

No.

Determined conc. of analyte in water phase

Determined conc. of analyte in octanol phase

Pow

log Pow

Meanlog 

Pow

Overall Meanlog 

Pow

pH value of water phase

 

 

[mg/L]

[mg/L]

 

 

 

 

 

1/1

1

7.90

1332

168.61

2.23

2.21

 

7.43

 

2

8.56

1292

150.93

2.18

 

 

7.63

2/1

1

6.64

1288

193.98

2.29

2.26

2.17

8.09

 

2

7.34

1252

170.57

2.23

 

 

8.13

1/2

1

12.40

1328

107.10

2.03

2.05

 

7.98

 

2

10.28

1220

118.68

2.07

 

 

8.04

The determined values of the logarithms of the partition coefficients were within the acceptable range of± 0.3 log units for each pH value. Calculations were done with full precision. Manual recalculations may lead to different results due to rounding effects.

1.3           Mass Balance

Table 3:      Mass Balance for Pow determination

Ratio

No.

Water

n-octanol

Nominal total amount in vessel

Determined amount (water phase)

Determined amount (n‑Octanol phase)

Determined total amount in vessel

Mass balance

water/n-octanol

 

[mL]

[mL]

[mg]

[mg]

[mg]

[mg]

[%]

1/1

1

40

40

53.44

0.32

53.28

53.60

100.3

 

2

40

40

 

0.34

51.68

52.02

97.3

2/1

1

50

25

33.40

0.33

32.20

32.53

97.4

 

2

50

25

 

0.37

31.30

31.67

94.8

1/2

1

25

50

66.80

0.31

66.40

66.71

99.9

 

2

25

50

 

0.26

61.00

61.26

91.7

 

Conclusions:
The n-octanol/water partition coefficient of the test item was determined according to OECD guideline 107 and EC method A.8 (440/2008/EEC).
For the determination of the n octanol/water partition coefficient of the test item the shake-flask method was used. The main test was performed in water ultra-pure grade at three different ratios of n-octanol and water.
The concentration of the test item in the water phase and in the n octanol phase was taken for the calculation of n-octanol/water partition coefficient (Pow) and its decimal logarithm (log Pow).
The determined partition coefficient at 21.0 °C is:

Medium: water/octanol, log Pow: 2.17, Standard Deviation: 0.10

The pH values of the water phases after shaking were determined to be between 7.43 and 8.13.
The determined value of the logarithm of the partition coefficient was within the acceptable range of +-0.3 log units.
Executive summary:

Report:Nitzsche, I. (2016): Partition Coefficient (n-octanol/water) of AD 1 (Shake Flask Method)

Source:Eurofins Agroscience Services EcoChem GmbH / Eurofins Agroscience Services Ecotox GmbH,Eutinger Straße 24,
D – 75223 Niefern-Öschelbronn, Germany; unpublished Report:S15-05584

Guidelines: EC A. 8 and OECD 107

Deviations:no

GLP:yes (incl. certificate)

Materials and Methods:

For the determination of the n-octanol/water partition coefficient of the test item the shake-flask method was used. The main test was performed in water ultra-pure grade at three different ratios of n-octanol and water.

The concentration of the test item in the water phase and in the n-octanol phase was taken for the calculation of n-octanol/water partition coefficient (Pow) and its decimal logarithm (log Pow)

Date of work:19 November 2015 to 09 September 2016

Results:Partition Coefficient at 21 °C, pH value between 7.43 and 8.13, Medium: water/octanol: 2.17 log Pow

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
2.17
at the temperature of:
21 °C

Additional information