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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:
2016-09-22 to 2016-09-23
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
4.81
Temp.:
25 °C
pH:
7.4
Remarks on result:
other: Test item peak 1
Remarks:
overall mean, 2 replicates, 4 runs
Key result
Type:
log Pow
Partition coefficient:
5
Temp.:
25 °C
pH:
7.4
Remarks on result:
other: test item peak 2
Remarks:
overall mean, 2 replicates, 4 runs

Results obtained with the test item:

The test item showed a chromatographic profile consisting of several peaks. The peaks with retention times of 6.1 and 6.6 minutes are representing more than 93 % of the test item. The

evaluation was based on these two main peaks.

Test item peak Replicate Run Retention time (min) k' log k' log Pow Mean  Overall mean
1 1 1 6.06 3.783 0.578 4.818 4.81 4.81 ± 0.01
2 6.073 3.745 0.573 4.802
2 1 6.067 3.788 0.578 4.820 4.82
2 6.06 3.783 0.578 4.818
2 1 1 6.627 4.230 0.626 4.996 4.99 5.00 ± 0.01
2 6.64 4.188 0.622 4.979
2 1 6.633 4.235 0.627 4.997 5.00
2 6.627 4.230 0.626 4.996
Thiourea (dead time) 1 1 1.267
2 1.28
2 1 1.267
2 1.267

The R² fit of the calibration curve used was 0.993. The deviations of calculated log Pow-values from actual log Pow-values were 3 % at maximum. This reflects the linear correlation between the logarithms of the capacity factors of

the HPLC system and the log Pow-values of the reference items in the applied range of 3.0 to 6.5.

Conclusions:
The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method according to OECD 117. The test item showed a chromatographic profile consisting of several peaks, the two main peaks representing more than 93% of the test item. The evaluation of the log Pow value was based on these two main peaks and were found to be 4.81 (Peak 1) and 5.00 (Peak 2).

Description of key information

The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method according to OECD 117. The test item showed a chromatographic profile consisting of several peaks, the two main peaks representing more than 93% of the test item. The evaluation of the log Pow value was based on these two main peaks and were found to be 4.81 (Peak 1) and 5.00 (Peak 2).

Key value for chemical safety assessment

Log Kow (Log Pow):
5
at the temperature of:
25 °C

Additional information