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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2017-02-28 to 2017-07-17
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
yes
Remarks:
see above
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 0.759
Temp.:
22.5 °C
Remarks on result:
other: log Pow for 1st signal
Key result
Type:
log Pow
Partition coefficient:
4.37
Temp.:
22.5 °C
Remarks on result:
other: log Pow of first main signal
Key result
Type:
log Pow
Partition coefficient:
4.63
Temp.:
22.5 °C
Remarks on result:
other: log Pow of 2nd main signal
Key result
Type:
log Pow
Partition coefficient:
5.48
Temp.:
22.5 °C
Remarks on result:
other: log Pow of last signal
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:

Reference item log Pow 1st calibration 2nd calibration
retention time (min) k log k retention time (min) k log k
2-Butanone 0.3 1.164 0.741 -0.130 1.162 0.738 -0.132
Benzyl alcohol 1.1 1.249 0.868 -0.0615 1.247 0.865 -0.0630
Toluene 2.7 3.431 4.13 0.616 3.427 4.13 0.615
Ethylbenzene 3.2 4.659 5.97 0.776 4.654 5.96 0.775
n-Butylbenzene 4.6 10.613 14.9 1.17 10.604 14.9 1.17
Triphenylamine 5.7 20.998 30.4 1.48 20.994 30.4 1.48
4,4'-DDT 6.5 28.124 41.1 1.61 28.107 41.0 1.61

Both calibrations have an R value > 0.9 as determined by linear regression.

Multiple signals were observed. Results of the test item analysis; retention times, capacity factors and partition coefficients of all measured signals are as follows:

log Pow
Signal retention time (min) k log k calibration 1 calibration 2 Mean
1s signal 1.283 0.919 -0.0367 0.756 ± 0.178 0.300 to 1.21 (95% Cl) 0.762 ± 0.177 0.306 to 1.22 (95% Cl) 0.759
1.284 0.92 -0.0362
1st main signal 8.273 11.4 1.0569 4.36 ± 0.12 4.06 to 4.67 (95 % Cl) 4.37 ±0.12 4.06 to 4.67 (95 % Cl) 4.37
8.271 11.4 1.0569
2nd main signal 9.817 13.7 1.1367 4.63 ±0.13 4.30 to 4.95 (95 % Cl) 4.63 ±0.13 4.31 to 4.95 (95 % Cl) 4.63
10 13.7 1.1367
last signal 17.491 25.2 1.4014 5.48 ±0.15 5.09 to 5.88 (95 % Cl) 5.48 ±0.15 5.09 to 5.88 (95 % Cl) 5.48
17.484 25.1 1.3997
Conclusions:
The log Pow of the test item was determined to be in the range of: 0.759 to 5.48, determined at 22.5°C, with 4.37 for the first main signal (17.50 Area%) and 4.63 for the second main signal (48.18 Area%).
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 100 mg/L of the test item in 75 % methanol : 25% 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, first in a sequence of ascending log Pow values and second in a sequence with descending values. The void time of the HPLC system was determined with sodium nitrate in triplicate.

For each of these test item signals, two individual log Pow values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values.

The validity criteria were met. The mean column temperature was 22.5 °C.

The substance is an UVCB, hence, different signals were observed. The log Pow of the test item was determined to be in the range of: 0.759 to 5.48 with 4.37 for the first main signal and 4.63 for the second main signal.

Description of key information

One study is available in which the partition coefficient was determined according to OECD 117, HPLC method. Since the substance is an UVCB, multiple peaks were observed. The log Pow of the test item was determined to be in the range of 0.759 to 5.48, with 4.37 for the first main signal (17.5 area %) and 4.63 for the second main signal (48.18 area%).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.63
at the temperature of:
22.5 °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).

For each of these test item signals, two individual log Pow values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values.

The log Pow of the test item was determined to be in the range of 0.759 to 5.48. As key value the log Kow corresponding to the peak with the largest area % (48.18%) was used: 4.63.