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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:
20.09.2016 - 21.09.2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected seperately instead of simultaneously.
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
yes
Remarks:
see above
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.8
Temp.:
22.9 °C
pH:
7
Details on results:
The result is the mean of two injections, and 2 calibrations.
The validity criteria were met.

The calibration data of the reference items are given below:

1st calibration 2nd calibration
Reference item log Pow retention time (min) k log k retention time (min) k log k
2-butanone 0.3 1.602 2.2 0.342 1.603 2.2 0.342
Aniline 0.9 3.531 6.05 0.782 3.485 5.96 0.775
Benzyl alcohol* 1.1 1.975 2.94 0.468 1.976 2.94 0.468
Benzonitrile 1.6 5.389 9.75 0.989 5.381 9.74 0.989
Nitrobenzene 1.9 8.002 15 1.176 8.003 15 1.176
Anisole 2.1 9.955 18.9 1.276 9.951 18.9 1.276
Toluene 2.7 20.719 40.4 1.606 20.719 40.4 1.606

* The results of benzyl alcohol were not taken into account as they were found to be outliers (F-test).

Both calibrations have a R value > 0.99 as determined by linear regression.

The replicate measurements of the test item, as calculated by the 2 calibrations are provided below:

log Pow
Replicate retention time (min) k log k 1st calibration 2nd calibration
1 7.333 13.6 1.13

1.80 ± 0.05

(1.66 -1.94 as the 95% CI)

1.80 ± 0.05

(1.67 -1.93 as the 95% CI)

2 7.347 13.7 1.14
Mean 7.34 13.7 1.14 1.8
Conclusions:
The log Pow of the test item was determined to be 1.80.
Executive summary:

In the current study the partition coefficient of the test item was determined according to OECD TG 117 and Method A.8. The test was performed with 700 mg/L of the test item in 35 % acetonitrile : 65% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection.

Calibration was performed using 7 reference items with known log Pow values. The reference items were measured twice, once before and once after the measurement of the test item. The void time of the HPLC system was determined with sodium nitrate.

Two individual log Pow values were derived for the test item and a mean value was calculated.

The validity criteria were met. The column temperature was 22.9 °C. The log Pow of the test item was determined to be 1.80.

Description of key information

The log Pow of the test item was determined to be 1.80.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.8
at the temperature of:
22.9 °C

Additional information

There is one study available for this endpoint. The partition coefficient of the test item was determined according to OECD TG 117 and Method A.8 (HPLC). Two individual log Pow values were derived and a mean value was calculated. The log Pow of the test item was determined to be 1.80.