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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:
21 Sept - 02 Nov 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Guideline study (OECD TG 107; EU A.8)
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes
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:
< -0.9
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
< -0.02
Temp.:
20 °C
pH:
12
Details on results:
See below.

Calculation of the Pow:

The Pow of the test substance was calculated to be 2.95 (log Pow 0.47) using the Rekker calculation method.

Calculation of the pKa:

The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test substance were calculated using the Perrin calculation method: pKa 10.70; pKa 8.53

Main study - shake flask method at pH 7:

The results of the shake flask method are given in the table below.

The analysed concentration of the stock solution was 0.103 g/l. Based on this the nominal quantity of the test substance in the test samples was 0.206 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion range of +/-0.3 log units. Based on this, the Pow and log Pow of the test substance is given as the mean value of all measurements. No test substance was detected in the pretreated samples from the blank mixture.

shake flask method at pH 7

Ratio
n-octanol :water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/l]

water
[g/l]

individual

mean

1:1

<0.00404

0.0324

<1.2x10-1

<1.2x10-1

< -0.9

7.1

 

<0.00399

0.0321

<1.2x10-1

 

< -0.9

7.1

1:2

<0.00398

0.0243

<1.6x10-1

<1.7x10-1

<-0.8

7.1

 

<0.00400

0.0238

<1.7x10-1

 

<-0.8

7.1

2:1

<0.00394

0.0486

<8.5 x 10-2

<8.6 x10-2

<-1.1

7.1

 

<0.00400

0.0453

<8.8x 10-2

 

<-1.1

7.1

Mean

<1.3 x 10-1

 

< -0.9

 

Standard deviation

3.6x10-2

 

 

 

Test substance recovery from n-octanol [%]: <8 to <16

Test substance recovery from water [%]: 88 -94

Main study - shake flask method at pH 12:

The results are given in the table below.

The analysed concentration of the stock solution was 0.0750 g/l. Based on this the nominal quantity of the test substance in the test samples was 0.150 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion range of +/- 0.3 log units. Based on this, the Pow and log Pow of the test substance is given as the mean value of all measurements. No test substance was detected in the pretreated samples from the blank mixture.

shake flask method at pH 12

Ratio
n-octanol : water
[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol
[g/I]

water
[g/I]

individual

mean

1:1

0.0118

0.0120

9.81 x 10-1

9.48 x 10-1

-0.0084

11.9

 

0.0109

0.0119

9.15 x 10-1

 

-0.039

11.9

1:2

0.0108

0.0115

9.45 x 10-1

9.40 x 10-1

-0.024

11.9

 

0.0111

0.0118

9.35 x 10-1

 

-0.029

11.9

2:1

0.0101

0.0106

9.57 x 10-1

9.75 x 10-1

-0.019

11.9

 

0.0104

0.0105

9.93 x 10-1

 

-0.0029

11.9

Mean

9.5 x 10-1

 

-0.02

 

Standard deviation

2.9 x 10-2

 

 

 

Test substance recovery from both solvents [%]: 82 -95

Conclusions:
The partition coefficient values of the test substance are:
log Pow at 20 °C and pH 7: < -0.9.
log Pow at 20 °C and pH 12: < -0.02.
Executive summary:

The partition coefficient of the test substance was determined by the shake flask method according to OECD TG 107, EU A.8 and EPA OPPTS 830.7550.

The partition coefficient values of the test substance are:

log Pow at 20 °C and pH 7: < -0.9.

log Pow at 20 °C and pH 12: < -0.02.

Description of key information

The partition coefficient values of the test substance are:

log Pow at 20 °C and pH 7: < -0.9.

log Pow at 20 °C and pH 12: < -0.02.

Key value for chemical safety assessment

Log Kow (Log Pow):
0
at the temperature of:
20 °C

Additional information

The partition coefficient of the test substance was determined by the shake flask method according to OECD TG 107, EU A.8 and EPA OPPTS 830.7550.

The partition coefficient values of the test substance are:

log Pow at 20 °C and pH 7: < -0.9.

log Pow at 20 °C and pH 12: < -0.02.

A conservative log Pow value of 0 is taken for safety assessment purposes.