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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:
From January 31st to February 02nd, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
adopted July 27, 1995
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
0.015
Temp.:
20 °C
pH:
6
Details on results:
The partition coefficient (Pow) of test item in n-octanol - water was determined to be 0.0150 ± 0.0028 (95 % confidence interval) at 20 °C and pH ca 6.15; the related log Pow was calculated to be -1.84 using the shake flask method.

Quality criteria were met as values of log Pow derived from individual measurements fell within a range of ± 0.3 log units.

Partition coefficient measured for Test Item

Ratio of solvents (n-octanol : water) Partition coefficient Log Pow pH conditions
Pow Mean pH Mean
01:01 0.0193 0.0167 -1.78 6.49 6.47
0.0157 6.46
0.0152 6.47
01:02 0.0201 0.0177 -1.76 6.02 6.01
0.0170 6.00
0.0159 6.01
02:01 0.0109 0.0106 -1.98 5.96 5.96
0.0105 5.99
0.0103 5.94
Mean all ± 95 % confidence interval 0.0150 ± 0.0028 - -1.84 -

Results of the determination of concentrations

Ratio of solvents (n-octanol:water) Measured concentration of Test Item (µg/ml) pH Measured concentration of Test Item (µg/ml)
In Aqueous phase Mean In n-octanol phase Mean
01:01 111.56 111.22 6.49 2.144 2.141
110.89 2.138
113.87 113.49 6.46 1.807 1.776
113.11 1.746
110.39 110.74 6.47 1.711 1.681
111.09 1.650
Mean 111.82 6.47 1.866
Measured test item µg 2795.43 - 46.652
Total nominal quantity of test item 2705.83 µg
Total quantity of test item 2842.1 µg Recovery: 105 %
01:02 95.42* 78.76 6.02 1.568 1.582
78.76 1.596
80.37 79.6 6.00 1.335 1.35
78.84 1.365
82.88 82.9 6.01 1.302 1.322
82.91 1.342
Mean 80.42 6.01 1.418
Measured test item µg 2682.08 - 23.61
Total nominal quantity of test item 2705.83 µg
Total quantity of test item 2705.7 µg Recovery: 100 %
02:01 176.05 175.55 5.96 1.94 1.919
175.04 1.898
170.86 168.6 5.99 1.654 1.771
166.33 1.888
182.19 179.79 5.94 1.832 1.856
177.40 1.879
Mean 174.65 5.96 1.849
Measured test item µg 2907.85 - 61.648
Total nominal quantity of test item 2705.83 µg
Total quantity of test item 2969.5 µg Recovery: 110 %
Conclusions:
log Pow: -1.84 at 20 °C and pH 6
Executive summary:

The partition coefficient was determined by flask method, according to the OECD guideline 107. The maximum concentration in either phase was less than 0.01 mol/l. Three parallel tests were carried out. In the first, the calculated volume ratio was applied, in the second, this ratio was divided by two and in the third, this ratio was multiplied by two. Three replicate samples were prepared at all solvent ratios.

The test vessels were shaken by hand through 180° about their transverse axis a hundred times during five minutes. The separation of the two phases was achieved by centrifugation at 20 °C (4000 rpm).

The partition coefficient (Pow) of test item in n-octanol - water was determined to be 0.0150 ± 0.0028 (95 % confidence interval) at 20 °C and pH ca 6.15; the related log Pow was calculated to be -1.84 using the shake flask method.

Quality criteria were met as values of log Pow derived from individual measurements fell within a range of ± 0.3 log units.

Conclusion

log Pow: -1.84 at 20 °C and pH 6

Description of key information

log Pow: -1.84 at 20 °C and pH 6

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.84
at the temperature of:
20 °C

Additional information

OECD 107 - flask method