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EC number: 617-365-2 | CAS number: 82597-69-1
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 23.01.2018 to 21.02.2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- no
- Remarks:
- This study was conducted in a facility operating to Good Laboratory Practice within the National GLP Compliance Monitoring Authority program, but the study report has not been audited by the Quality Assurance Unit.
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Potassium (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate and Potassium (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
- Cas Number:
- 82597-69-1
- Molecular formula:
- C9 H10 Cl F3 O2 . K
- IUPAC Name:
- Potassium (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate and Potassium (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate
- Test material form:
- solid
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.1
- Temp.:
- 20 °C
- pH:
- 5.1
- Type:
- log Pow
- Partition coefficient:
- 1.1
- Temp.:
- 20 °C
- pH:
- 7.2
- Type:
- log Pow
- Partition coefficient:
- -0.17
- Temp.:
- 20 °C
- pH:
- 9
Any other information on results incl. tables
in buffer solution pH = 5.0:
| Mass substance weighted (mg) | 46.7 | 47.0 | 92.9 | 93.0 | 23.7 | 23.8 | |
| corrected with purity (mg) | 41.1102 | 41.5074 | 79.3407 | 80.1351 | 21.6474 | 21.2502 | |
| volume of octanol (mL) | 20.0 | 20.0 | 40.0 | 40.0 | 10.0 | 10.0 | |
| volume of aqueous layer (mL) | 20.0 | 20.0 | 20.0 | 20.0 | 20.0 | 20.0 | |
concentration in octanol (mg/L, 2 measurements) Average concentration |
2080.294 2080.362 2080.328 |
2019.740 2016.409 2018.075 |
1985.356 1986.725 1986.041 |
1966.587 1971.169 1968.878 |
2155.168 2156.085 2155.627 |
2088.469 2089.539 2089.004 |
|
concentration in aqueous layer (mg/L, 2 measurements) Average concentration |
1.578 1.593 1.586 |
1.578 1.593 1.586 |
1.888 1.874 1.881 |
1.844 1.844 1.844 |
1.530 1.531 1.531 |
1.486 1.480 1.483 |
|
pH of aqueous layer |
5.12 |
5.12 |
5.21 |
5.22 |
5.08 |
5.08 |
|
average pH |
5.1 |
||||||
Amount in octanol (mg) |
41.6066 |
40.3615 |
79.4416 |
78.7551 |
21.5563 |
20.8900 |
|
Amount in aqueous layer (mg) |
0.0317 |
0.0317 |
0.0376 |
0.0369 |
0.0306 |
0.0297 |
|
| total amount (mg) | 41.6383 |
40.3932 |
79.4793 |
78.7920 |
21.5869 |
20.9197 |
|
recovery (%) |
101.3 |
97.3 |
100.2 |
98.3 |
99.7 |
119.0 |
|
Pow |
1311.682 | 1272.431 |
1055.843 | 1067.721 |
1407.986 | 1408.634 |
|
Average Pow |
1292.056 | 1061.782 | 1408.310 | ||||
Average Pow + S.D. |
1300 ± 160 |
||||||
log Pow |
3.21 | 3.10 | 3.02 | 3.03 | 3.15 | 3.15 |
|
logarithm of average Pow |
3.1 |
||||||
in buffer solution pH = 7.0:
Mass substance weighted (mg) |
41.6 |
40.7 |
80.6 |
81.0 |
20.5 |
20.3 |
corrected with purity (mg) |
41.3088 |
40.4151 |
80.0358 |
80.4330 |
20.3565 |
20.1579 |
volume of octanol (mL) |
20.0 |
20.0 |
40.0 |
40.0 |
10.0 |
10.0 |
volume of aqueous layer (mL) |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
concentration in octanol (mg/L, 2 measurements) Average concentration |
1888.704 1887.793 1888.249 |
1831.468 1827.786 1829.627 |
1856.025 1856.455 1856.240 |
1857.289 1860.360 1858.825 |
1776.719 1776.605 1776.662 |
1776.666 1783.644 1780.155 |
concentration in aqueous layer (mg/L, 2 measurements) Average concentration |
130.464 130.750 130.607 |
123.016 123.326 123.171 |
197.052 197.009 197.031 |
198.869 199.199 199.034 |
99.052 99.095 99.074 |
98.231 98.256 98.244 |
pH of aqueous layer |
7.17 |
7.16 |
7.24 |
7.24 |
7.08 |
7.08 |
average pH |
7.2 |
|||||
Amount in octanol (mg) |
37.7650 |
36.5925 |
74.2496 |
74.3530 |
17.7666 |
17.8016 |
Amount in aqueous layer (mg) |
2.6121 |
2.4634 |
3.9406 |
3.9807 |
1.9815 |
1.9649 |
Total amount |
40.3771 |
39.0559 |
78.1902 |
78.3337 |
19.7481 |
19.7665 |
recovery (%) |
97.7 |
96.6 |
97.7 |
97.4 |
97.0 |
98.1 |
Pow |
14.45749 | 14.85437 |
9.42106 | 9.33923 |
17.93268 | 18.11973 |
Average Pow |
14.45749 | 9.38015 | 18.02621 |
|||
Average Pow + S.D. |
14 ± 3.9 |
|||||
log Pow |
1.16 | 1.17 | 0.97 | 0.97 | 1.25 | 1.26 |
logarithm of average Pow |
1.1 |
|||||
in buffer solution pH = 9.0:
Mass substance weighted (mg) |
45.9 |
45.8 |
65.6 |
65.1 |
35.3 |
35.6 |
corrected with purity (mg) |
45.5787 |
45.4794 |
65.1408 |
64.6443 |
35.0529 |
35.3508 |
volume of octanol (mL) |
20.0 |
20.0 |
40.0 |
40.0 |
10.0 |
10.0 |
volume of aqueous layer (mL) |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
20.0 |
concentration in octanol (mg/L, 2 measurements) Average concentration |
892.162 896.500 894.331 |
885.587 885.789 885.688 |
897.804 902.421 900.113 |
896.440 896.348 896.394 |
859.048 863.220 861.134 |
875.229 875.027 875.128 |
concentration in aqueous layer (mg/L, 2 measurements) Average concentration |
1323.571 1322.986 1323.279 |
1328.077 1326.503 1327.290 |
1364.571 1364.767 1364.669 |
1370.109 1370.617 1370.363 |
1268.070 1267.910 1267.990 |
1284.469 1289.708 1287.089 |
pH of aqueous layer |
9.02 |
9.03 |
9.07 |
9.07 |
9.02 |
9.01 |
average pH |
9.0 |
|||||
Amount in octanol (mg) |
17.8866 |
17.7138 |
36.0045 |
35.8558 |
8.6113 |
8.7513 |
Amount in aqueous layer (mg) |
26.4656 |
26.5458 |
27.2934 |
27.4073 |
25.3598 |
25.7418 |
Total amount |
44.3522 |
44.2596 |
63.2979 |
63.2631 |
33.9711 |
34.4931 |
recovery (%) |
97.3 |
97.3 |
97.2 |
97.9 |
96.9 |
97.6 |
Pow |
0.67584 | 0.66729 |
0.65958 | 0.65413 |
0.67913 | 0.67993 |
Average Pow |
0.67157 | 0.65686 | 0.67953 |
|||
Average Pow + S.D. |
0.67 ± 0.011 |
|||||
log Pow |
–0.17 | –0.18 | –0.18 | –0.18 | –0.17 | –0.17 |
logarithm of average Pow |
–0.17 |
|||||
Applicant's summary and conclusion
- Conclusions:
- The 1-octanol / water partition coefficient (Pow) of the substance has been determined at 20 °C using the shake-flask method to be:
- at pH = 5.1: Pow = 1300 (± 160), corresponding to log Pow = 3.1
- at pH = 7.2: Pow = 14 (± 3.9), corresponding to log Pow = 1.1
- at pH = 9.0: Pow = 0.67 (± 0.011), corresponding to log Pow = –0.17 - Executive summary:
The 1-octanol / water partition coefficient (Pow) of the substance has been measured at 20 °C using the shake-flask at different pH values:
- at pH = 5.1: Pow = 1300 (± 160), corresponding to log Pow = 3.1
- at pH = 7.2: Pow = 14 (± 3.9), corresponding to log Pow = 1.1
- at pH = 9.0: Pow = 0.67 (± 0.011), corresponding to log Pow = –0.17
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