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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:
2017-12-07
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
2008
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.62
Temp.:
20 °C
pH:
>= 8.3 - <= 8.44
Details on results:
The determined values of the logarithms of the partition coefficients were within the acceptable range of ± 0.3 log units for each pH value.

The results for the log Pow determination are summarized below:

Ratio         

water/ octanol

No. Determined conc. of analyte in water phase [mg/L] Determined conc. of analyte in octanol phase [mg/L] Pow log Pow Mean log Pow Overall Mean log Pow (± SD) pH value of water phase
1/1 1 99.09 431.18 43.514 0.64 0.64 0.62 (±0.10) 8.30
2 102.95 445.15 43.239 0.64 8.44
2/1 1 145.69 778.68 53.448 0.73 0.73 8.39
2 150.61 797.68 52.963 0.72 8.37
1/2 1 71.82 232.73 32.405 0.51 0.51 8.43
2 74.55 233.47 31.317 0.50 8.31

The corresponding mass balance was verified:

Ratio water/n-octanol No. volume (mL) Nominal ammount in vessel (mg) Measured amount (mg) Mass balance (%)
water n-octanol water n-octanol
1/1 1 40 40 20.74 3.964 17.247 102.3
2 40 40 4.118 17.806 105.7
2/1 1 50 25 22:04 7.285 19.467 103.2
2 50 25 7.53 19.942 106
1/2 1 25 50 23:02 1.796 11.637 103.6
2 25 50 1.864 11.674 104.5
Conclusions:
The determined partition coefficient of test item at 20.0 ± 1 °C is log Pow 0.62 ± 0.10
Executive summary:

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 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 log POW at 20.0 ± 1 °C is 0.62 ± 0.10. The mass balance was verified and confirmed.

The pH values of the water phases after shaking were determined to be between 8.30 and 8.44.

Description of key information

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 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 log POW at 20.0 ± 1 °C is 0.62± 0.10.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.62
at the temperature of:
20 °C

Additional information