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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:
5 November 1998 - 6 January 1999
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Version / remarks:
Directive 92/69/EEC
Deviations:
no
Principles of method if other than guideline:
Attempts to develop HPLC and spectrophotometric methods of sufficient accuracy for the organic phase analysis met with failure. Consequently, as the concentration in the organic phase could not be determined directly, it was calculated from the analysis of the aqueous phases and stock solution. This is considered satisfactory for the following reasons:
- The method of analysis for the aqueous phases was found to be consistently accurate (recoveries were in the range 96 to 100%).
- A significant amount of test material was found to partition into both phases. Error resulting from indirect analysis of the organic phases will therefore have had negligible effect on the end result.
- A calculated estimate of log Pow, obtained using an atom/fragment contribution technique, was 0.990; this compares favourably with the experimental value of 0.832.
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.832
Temp.:
21 °C
pH:
ca. 3.36
Details on results:
See below

The partition coefficient for each sample is shown in the table below:

Sample number n-octanol/water volume ratio Partition coefficient Log10Pow Mean partition coefficient
1 2 : 1 6.59 0.819 6.54
2 6.49 0.813
3 1 : 1 6.47 0.811 6.62
4 6.78 0.831
5 1 : 2 7.21 0.858 7.21
6 7.21 0.858
Conclusions:
The partition coefficient of BMS 214702-01 has been determined to be 6.79 at 21.0 +/- 0.5 C, log10Pow = 0.832
Substances having a log10Pow of greater than 3 are regarded as having the potential to bioaccumulate in the environment.
Executive summary:

N-octanol to water partition coefficient for BMS 214702-01 was estimated using the shake-flask method. Method A8 of Commission Directive 92/69/EEC. The partition coefficient has been determined to be 6.79 at 21.0 +/- 0.5 C, log10Pow = 0.832.

Substances having a log10Pow of greater than 3 are regarded as having the potential to bioaccumulate in the environment.

Description of key information

N-octanol to water partition coefficient for BMS 214702-01 was estimated using the shake-flask method. Method A8 of Commission Directive 92/69/EEC. The partition coefficient has been determined to be 6.79 at 21.0 +/- 0.5 C, log10Pow = 0.832.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.832
at the temperature of:
21 °C

Additional information