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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
17 March 2015 to 22 May 2015
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)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Purity: >95%; UVCB
Expiry Date: 31 January 2016
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
ca. 0.3 - ca. 6.5
Temp.:
20 °C
pH:
ca. 11
Remarks on result:
other: Complex mixture
Key result
Type:
Pow
Partition coefficient:
ca. 2 - ca. 3.16
Temp.:
20 °C
pH:
ca. 11
Remarks on result:
other: Complex mixture
Key result
Type:
log Pow
Partition coefficient:
5.86
Temp.:
20 °C
pH:
ca. 11
Remarks on result:
other: Weighted mean value
Details on results:
Overall Log10Pow: <0.30 to >6.5
Partition coefficient: <2.0 to >3.16 x 10^6

The mobile phase was adjusted to pH 11 to ensure each component was tested in its non-ionized form.The chromatography of the test item showed numerous sharp main peaks with well-defined and reproducible retention times. The complexity of the chemical composition of the test item required conditions of pH 11 but, based on the expected pKa values of the primary amine groups in the test item components, the LogPow range at pH 7 would be expected to lower than the results attained at pH 11.

There is a peak present in the chromatogram at approximately 1.9 minutes (the dead-time was 1.8 minutes), which accounts for approximately 27% of the test item when using area normalisation [Log Pow <0.3]. Approximately 73% of the components in the test item using area normalisation gave a log Pow value of at least 3.0.

Due to the nature of the substance, a UVCB, and the wide variation in measured retention times, a weighted mean of the partition coefficient was calculated and reported using data within the study. The results are shown in the table below. For reference, the following calculations were performed:

Mean logPow and % values are taken from the study report

Mean Pow values = 10^(Mean logPow)

‘Composition (%) x Pow’ = ‘Mean Pow’ x ‘Composition (%)’

‘Weighted mean’ = Sum of the ‘Composition (%) x Pow’ values / 100

‘Weighted logPow’ = log10(Weighted mean)

Mean logPow Mean Pow Composition (%) Composition (%) x Pow
0.3 2.00 27.2 54.27113497
2.31 204.17 0.2 40.83475889
3.24 1737.80 <0.1 -
3.39 2454.71 0.1 245.4708916
3.54 3467.37 1.8 6241.263308
3.84 6918.31 <0.1 -
3.99 9772.37 0.6 5863.423326
4.18 15135.61 0.7 10594.92874
4.29 19498.45 0.2 3899.6892
4.36 22908.68 0.2 4581.735306
4.44 27542.29 0.6 16525.37222
4.53 33884.42 2.2 74545.71435
4.64 43651.58 3.9 170241.1746
4.82 66069.34 36.3 2398317.216
5.14 138038.43 0.1 13803.84265
5.23 169824.37 0.8 135859.4922
5.31 204173.79 2.2 449182.3478
5.42 263026.80 0.8 210421.4394
5.55 354813.39 <0.1 -
5.71 512861.38 0.1 51286.1384
5.92 831763.77 <0.1 -
6.03 1071519.31 <0.1 -
6.11 1288249.55 0.1 128824.9552
6.14 1380384.26 <0.1 -
6.5 3162277.66 21.9 69253880.76
Weighted mean: 729344.1007
Weighted logPow: 5.86
Conclusions:
The partition coefficient was determined to be in the range in the range <2.0 to >3.16x106. Due to the nature of the substance, a UVCB, and the wide variation in measured retention times, a weighted mean Log Pow value was calculated to be 5.86 using data from the study report.
Executive summary:

The partition coefficient of the test item was determined according to EU Method A.8/OECD guidelines 117. The overall Log Pow result was within a range from <0.30 to >6.5 reflecting the complex composition of the test item, and approximately 73% of these components exhibited a log Pow value of at least 3.0 using area normalisation. A weighted mean Log Pow value was calculated to be 5.86.

Description of key information

The partition coefficient of the test item was determined according to EU Method A.8/OECD guidelines 117. The overall Log Powresult was within a range from <0.30 to >6.5 reflecting the complex composition of the test item, and approximately 73% of these components exhibited a log Pow value of >3.0 using area normalisation. Aweighted mean Log Pow value was calculated to be 5.86.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.86
at the temperature of:
20 °C

Additional information