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EC number: 607-708-4 | CAS number: 25359-91-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 January 2018 to 14 April 2018
- 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:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.
- Version / remarks:
- 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Version / remarks:
- 1996
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- >= 2.1 - <= 110 000
- Temp.:
- 35 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 0.3 - <= 5
- Temp.:
- 35 °C
- pH:
- 7
- Details on results:
- RESULTS
- In the chromatogram of the test solution, three major peaks and several small test item peaks were observed.
- The equation of the regression line was:
log k’ = 0.320 x log Pow – 0.492 (r = 0.997, n = 12).
CONCLUSIONS
- The HPLC method at pH 7 was applied for the determination of the partition coefficient (Pow) of the test material.
- The Pow values of the test material ranged from 2.1 x10^0 to 1.1x10^5
- The log Pow values of the test material ranged from 0.3 to 5.0
- The Log Pow of the three main components was 4.7 (20 %), 4.8 (27 %) and 4.9 (29 %). - Conclusions:
- Under the conditions of this study the log Pow range of the test material peaks was 0.3 - 5.0. The log Pow values for the main components were: 4.7 (20 %), 4.8 (27 %) and 4.9 (29 %).
- Executive summary:
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and OPPTS 830.7570, under GLP conditions.
The HPLC method at pH 7 was applied for the determination of the partition coefficient of the test material.
A 1 000 mg/L stock solution of the test material was prepared in methanol. The stock solution was 100-fold diluted with 75/25 (v/v) methanol/buffer pH 7. The final concentration of the test material solution was 10.0 mg/L. Reference substance solutions were also prepared using methanol or methanol/buffer. The reference substance and test material solutions were injected in duplicate. Blank solutions were analysed by single injection.
In the chromatogram of the test solution, three major peaks and several small test material peaks were observed. The equation of the regression line was: log k’ = 0.320 x log Pow – 0.492 (r = 0.997, n = 12).
Under the conditions of this study the log Pow range of the test material peaks was 0.3 - 5.0. The log Pow values for the main components were: 4.7 (20 %), 4.8 (27 %) and 4.9 (29 %).
Reference
Table 1: Pow Calculations
Substance |
Retention time (min) |
log Pow |
Pow |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.547 |
0.545 |
0.546 |
|
|
|
2-Butanone |
0.753 |
0.755 |
|
0.3 |
|
|
Nitrobenzene |
1.249 |
1.251 |
|
1.9 |
|
|
Toluene |
2.024 |
2.031 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
2.837 |
2.852 |
|
3.4 |
|
|
Biphenyl |
3.595 |
3.619 |
|
4.0 |
|
|
1,2,4-Trichlorobenzene |
4.251 |
4.278 |
|
4.2 |
|
|
Test material – peak 1 |
0.769 |
0.771 |
0.770 |
0.3 |
2.1E+0 |
0.15 |
Test material – peak 2 |
0.842 |
0.840 |
0.841 |
0.7 |
5.0E+0 |
0.042 |
Test material – peak 3 |
0.903 |
0.904 |
0.904 |
1.0 |
9.2E+0 |
0.18 |
Test material – peak 4 |
1.132 |
1.135 |
1.134 |
1.6 |
4.3E+01 |
1.3 |
Test material – peak 5 |
1.213 |
1.215 |
1.214 |
1.8 |
6.5E+01 |
0.57 |
Test material – peak 6 |
1.296 |
1.301 |
1.299 |
2.0 |
9.4E+01 |
0.26 |
Test material – peak 7 |
1.336 |
1.341 |
1.339 |
2.0 |
1.1E+02 |
0.30 |
Test material – peak 8 |
1.430 |
1.435 |
1.433 |
2.2 |
1.6E+02 |
0.32 |
Test material – peak 9 |
1.468 |
1.472 |
1.470 |
2.3 |
1.8E+02 |
0.23 |
Test material – peak 10 |
1.536 |
1.539 |
1.538 |
2.3 |
2.2E+02 |
0.29 |
Test material – peak 11 |
1.607 |
1.610 |
1.609 |
2.4 |
2.8E+02 |
0.15 |
Test material – peak 12 |
1.681 |
1.687 |
1.684 |
2.5 |
3.4E+02 |
0.082 |
Test material – peak 13 |
1.751 |
1.798 |
1.775 |
2.6 |
4.3E+02 |
0.12 |
Test material – peak 14 |
1.831 |
1.839 |
1.835 |
2.7 |
5.0E+02 |
0.17 |
Test material – peak 15 |
1.950 |
1.956 |
1.953 |
2.8 |
6.6E+-2 |
0.37 |
Test material – peak 16 |
2.046 |
2.054 |
2.050 |
2.9 |
8.2E+02 |
0.24 |
Test material – peak 17 |
2.113 |
2.115 |
2.114 |
3.0 |
9.3E+02 |
0.082 |
Test material – peak 18 |
2.259 |
2.256 |
2.258 |
3.1 |
1.2E+03 |
0.086 |
Test material – peak 19 |
2.309 |
2.317 |
2.313 |
3.1 |
1.3E+03 |
0.32 |
Test material – peak 20 |
2.405 |
2.423 |
2.414 |
3.2 |
1.6E+03 |
0.61 |
Test material – peak 21 |
2.451 |
2.459 |
2.455 |
3.2 |
1.7E+03 |
1.4 |
Test material – peak 22 |
2.650 |
2.652 |
2.651 |
3.4 |
2.3E+03 |
0.065 |
Test material – peak 23 |
2.815 |
2.838 |
2.827 |
3.5 |
3.0E+03 |
0.076 |
Test material – peak 24 |
2.960 |
2.969 |
2.965 |
3.6 |
3.6E+03 |
0.60 |
Test material – peak 25 |
3.022 |
3.028 |
3.025 |
3.6 |
3.9E+03 |
0.91 |
Test material – peak 26 |
3.080 |
3.093 |
3.087 |
3.6 |
4.2E+03 |
0.50 |
Test material – peak 27 |
3.200 |
3.210 |
3.205 |
3.7 |
4.8E+03 |
0.19 |
Test material – peak 28 |
3.441 |
3.441 |
3.441 |
3.8 |
6.3E+03 |
0.21 |
Test material – peak 29 |
3.553 |
3.566 |
3.560 |
3.9 |
7.1E+03 |
2.6 |
Test material – peak 30 |
3.679 |
3.687 |
3.683 |
3.9 |
8.1E+03 |
1.1 |
Test material – peak 31 |
4.053 |
4.060 |
4.057 |
4.1 |
1.2E+04 |
2.9 |
Test material – peak 32 |
4.271 |
4.281 |
4.276 |
4.1* |
1.4E+04 |
1.3 |
Test material – peak 33 |
4.662 |
4.675 |
4.669 |
4.3* |
1.9E+04 |
0.17 |
Test material – peak 34 |
4.958 |
4.980 |
4.969 |
4.4* |
2.4E+04 |
0.28 |
Test material – peak 35 |
5.197 |
5.215 |
5.206 |
4.4* |
2.8E+04 |
0.58 |
Test material – peak 36 |
5.317 |
5.340 |
5.329 |
4.5* |
3.0E+04 |
3.4 |
Test material – peak 37 |
5.800 |
5.840 |
5.820 |
4.6* |
4.1E+04 |
0.34 |
Test material – peak 38 |
6.158 |
6.187 |
6.173 |
4.7* |
5.0E+04 |
20 |
Test material – peak 39 |
6.581 |
6.609 |
6.595 |
4.8* |
6.3E+04 |
27 |
Test material – peak 40 |
7.077 |
7.108 |
7.093 |
4.9* |
8.1E+04 |
29 |
Test material – peak 41 |
7.783 |
7.848 |
7.816 |
5.0* |
1.1E+05 |
1.3 |
*Estimated value, calculated by extrapolation of the calibration curve.
Table 2: Pow and Log Pow
Peak |
Pow |
log Pow |
Peak area |
Test material – peak 1 |
2.1E+0 |
0.3 |
0.15 |
Test material – peak 2 |
5.0E+0 |
0.7 |
0.042 |
Test material – peak 3 |
9.2E+0 |
1.0 |
0.18 |
Test material – peak 4 |
4.3E+01 |
1.6 |
1.3 |
Test material – peak 5 |
6.5E+01 |
1.8 |
0.57 |
Test material – peak 6 |
9.4E+01 |
2.0 |
0.26 |
Test material – peak 7 |
1.1E+02 |
2.0 |
0.30 |
Test material – peak 8 |
1.6E+02 |
2.2 |
0.32 |
Test material – peak 9 |
1.8E+02 |
2.3 |
0.23 |
Test material – peak 10 |
2.2E+02 |
2.3 |
0.29 |
Test material – peak 11 |
2.8E+02 |
2.4 |
0.15 |
Test material – peak 12 |
3.4E+02 |
2.5 |
0.082 |
Test material – peak 13 |
4.3E+02 |
2.6 |
0.12 |
Test material – peak 14 |
5.0E+02 |
2.7 |
0.17 |
Test material – peak 15 |
6.6E+02 |
2.8 |
0.37 |
Test material – peak 16 |
8.2E+02 |
2.9 |
0.24 |
Test material – peak 17 |
9.3E+02 |
3.0 |
0.082 |
Test material – peak 18 |
1.2E+03 |
3.1 |
0.086 |
Test material – peak 19 |
1.3E+03 |
3.1 |
0.32 |
Test material – peak 20 |
1.6E+03 |
3.2 |
0.61 |
Test material – peak 21 |
1.7E+03 |
3.2 |
1.4 |
Test material – peak 22 |
2.3E+03 |
3.4 |
0.065 |
Test material – peak 23 |
3.0E+03 |
3.5 |
0.076 |
Test material – peak 24 |
3.6E+03 |
3.6 |
0.60 |
Test material – peak 25 |
3.9E+03 |
3.6 |
0.91 |
Test material – peak 26 |
4.2E+03 |
3.6 |
0.50 |
Test material – peak 27 |
4.8E+03 |
3.7 |
0.19 |
Test material – peak 28 |
6.3E+03 |
3.8 |
0.21 |
Test material – peak 29 |
7.1E+03 |
3.9 |
2.6 |
Test material – peak 30 |
8.1E+03 |
3.9 |
1.1 |
Test material – peak 31 |
1.2E+04 |
4.1 |
2.9 |
Test material – peak 32 |
1.4E+04 |
4.1 |
1.3 |
Test material – peak 33 |
1.9E+04 |
4.3 |
0.17 |
Test material – peak 34 |
2.4E+04 |
4.4 |
0.28 |
Test material – peak 35 |
2.8E+04 |
4.41 |
0.58 |
Test material – peak 36 |
3.0E+04 |
4.5 |
3.4 |
Test material – peak 37 |
4.1E+04 |
4.6 |
0.34 |
Test material – peak 38 |
5.0E+04 |
4.7 |
20 |
Test material – peak 39 |
6.3E+04 |
4.8 |
27 |
Test material – peak 40 |
8.1E+04 |
4.9 |
29 |
Test material – peak 41 |
1.1E+05 |
5.0 |
1.3 |
Description of key information
Under the conditions of this study the log Pow range of the test material peaks was 0.3 - 5.0. The log Pow values for the main components were: 4.7 (20 %), 4.8 (27 %) and 4.9 (29 %).
Key value for chemical safety assessment
Additional information
The partition coefficient of the test material was investigated in accordance with the standardised guidelines OECD 117, EU Method A.24 and OPPTS 830.7570, under GLP conditions. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
The HPLC method at pH 7 was applied for the determination of the partition coefficient of the test material.
A 1 000 mg/L stock solution of the test material was prepared in methanol. The stock solution was 100-fold diluted with 75/25 (v/v) methanol/buffer pH 7. The final concentration of the test material solution was 10.0 mg/L. Reference substance solutions were also prepared using methanol or methanol/buffer. The reference substance and test material solutions were injected in duplicate. Blank solutions were analysed by single injection.
In the chromatogram of the test solution, three major peaks and several small test material peaks were observed. The equation of the regression line was: log k’ = 0.320 x log Pow – 0.492 (r = 0.997, n = 12).
Under the conditions of this study the log Pow range of the test material peaks was 0.3 - 5.0. The log Pow values for the main components were: 4.7 (20 %), 4.8 (27 %) and 4.9 (29 %).
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