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EC number: 949-054-5 | CAS number: -
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:
- 20 July 2018 to 24 October 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of Inspection: 18 July 2017 to 20 July 2017 Date on Certificate: 28 November 2017
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- > 2 - <= 3 200 000
- Temp.:
- 30 °C
- pH:
- 7.5
- Remarks on result:
- other: Result for the cationic (alkylamine) components reported as In the range <2.0 to >3.2E6
- Type:
- log Pow
- Partition coefficient:
- >= 0.3 - <= 6.5
- Temp.:
- 30 °C
- pH:
- 7.5
- Remarks on result:
- other: Result for the cationic (alkylamine) components reported as in the range <0.30 to >6.5
- Key result
- Type:
- Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 30 °C
- pH:
- 7.5
- Remarks on result:
- other: Result reported for the anionic (alkylphosphate) components
- Type:
- log Pow
- Partition coefficient:
- > 3 200 000
- Temp.:
- 30 °C
- pH:
- 7.5
- Remarks on result:
- other: Result reported for the anionic (alkylphosphate) components
- Details on results:
- The log10 Pow was calculated to be in the range 1.6 to 6.3 for the salted alkylamines and in the range -2.4 to 2.9 for the salted octylphosphates.
- Conclusions:
- The partition coefficient of the test item at pH 7.5 has been determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item.
- Executive summary:
The partition coefficient was determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item, at pH 7.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Cationic (alkylamine) components
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
Table 2
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.641 |
1.642 |
1.642 |
Table 3
Standard |
Retention time (mins) |
Capacity factor (k’) |
Log10k’ |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-butanone |
2.048 |
2.048 |
2.048 |
0.248 |
-0.606 |
0.3 |
Toluene |
4.325 |
4.320 |
4.323 |
1.633 |
0.213 |
2.7 |
Naphthalene |
5.166 |
5.157 |
5.162 |
2.144 |
0.331 |
3.6 |
Phenanthrene |
8.491 |
8.470 |
8.481 |
4.166 |
0.620 |
4.5 |
Triphenylamine |
17.595 |
15.543 |
17.569 |
9.703 |
0.987 |
5.7 |
DDT |
22.272 |
22.190 |
22.231 |
12.54 |
1.098 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Table 4
Peak |
Injection |
Retention time (mins) |
Capacity factor (k’) |
Log10k’ |
Log10Pow |
Mean Log10POW |
POW |
1 |
1 |
1.137 |
< 0.248 |
< -0.606 |
< 0.30 |
< 0.30 |
< 2.0 |
2 |
1.143 |
< 0.248 |
< -0.606 |
< 0.30 |
|||
2 |
1 |
1.333 |
< 0.248 |
< -0.606 |
< 0.30 |
< 0.30 |
< 2.0 |
2 |
1.343 |
< 0.248 |
< -0.606 |
< 0.30 |
|||
3 |
1 |
1.477 |
< 0.248 |
< -0.606 |
< 0.30 |
< 0.30 |
< 2.0 |
2 |
1.488 |
< 0.248 |
< -0.606 |
< 0.30 |
|||
4 |
1 |
2.068 |
0.260 |
- 0.585 |
0.176 |
0.20 |
1.60 |
2 |
2.083 |
0.269 |
- 0.570 |
0.230 |
|||
5 |
1 |
3.512 |
1.140 |
0.057 |
2.50 |
2.49 |
312 |
2 |
3.507 |
1.136 |
0.056 |
2.49 |
|||
6 |
1 |
4.498 |
1.740 |
0.241 |
3.16 |
3.18 |
1.52 x 103 |
2 |
4.577 |
1.788 |
0.252 |
3.20 |
|||
7 |
1 |
4.811 |
1.931 |
0.286 |
3.32 |
3.35 |
2.22 x 103 |
2 |
4.901 |
1.986 |
0.298 |
3.37 |
|||
8 |
1 |
7.521 |
3.582 |
0.554 |
4.29 |
4.32 |
2.08 x 104 |
2 |
7.711 |
3.698 |
0.568 |
4.34 |
|||
9 |
1 |
33.132 |
> 12.54 |
1.283 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
33.498 |
> 12.54 |
1.288 |
> 6.5 |
Overall log10 Pow: In the range: < 0.30 to > 6.5
Overall partition coefficient: In the range < 2.0 to > 3.2E6
Anionic (alkylphosphate) components
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
Table 5
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.640 |
1.640 |
1.640 |
Table 6
Standard |
Retention time (mins) |
Capacity factor (k’) |
Log10k’ |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-butanone |
2.046 |
2.046 |
2.046 |
0.248 |
-0.606 |
0.3 |
Toluene |
4.291 |
4.288 |
4.290 |
1.616 |
0.208 |
2.7 |
Naphthalene |
5.114 |
5.110 |
5.112 |
2.117 |
0.326 |
3.6 |
Phenanthrene |
8.363 |
8.356 |
8.360 |
4.097 |
0.613 |
4.5 |
Triphenylamine |
17.240 |
17.220 |
17.230 |
9.506 |
0.978 |
5.7 |
DDT |
21.799 |
21.781 |
21.790 |
12.29 |
1.089 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Table 7
Peak |
Injection |
Retention time (mins) |
Capacity factor (k’) |
Log10k’ |
Log10Pow |
Mean Log10POW |
POW |
1 |
1 |
24.615 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
24.012 |
> 12.29 |
> 1.089 |
> 6.5 |
|||
2 |
1 |
28.825 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
28.508 |
> 12.29 |
> 1.089 |
> 6.5 |
|||
3 |
1 |
31.451 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
31.434 |
> 12.29 |
> 1.089 |
> 6.5 |
|||
4 |
1 |
32.902 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
32.911 |
> 12.29 |
> 1.089 |
> 6.5 |
|||
5 |
1 |
40.747 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
41.022 |
> 12.29 |
> 1.089 |
> 6.5 |
|||
6 |
1 |
45.634 |
> 12.29 |
> 1.089 |
> 6.5 |
> 6.5 |
> 3.2 x 106 |
2 |
45.976 |
> 12.29 |
> 1.089 |
> 6.5 |
Overall log10 Pow: > 6.5
Overall Partition coefficient: > 3.2E6
As the test item is a complex mixture of long chain alkyl amines salted with mono- and di-octyl phosphate, it was considered that the HPLC method would be suitable for determining the partition coefficient.
As the test item consists of a complex mixture of amine-phosphate salts, the test was performed at approximately neutral pH, with the test item being tested in its ionised (salted) form.
Description of key information
The partition coefficient of the test item at pH 7.5 has been determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item.
Key value for chemical safety assessment
Additional information
The partition coefficient was determined to be in the range less than 2.0 to greater than 3.2E6, log10 Pow less than 0.30 to greater than 6.5 for the cationic (alkyl amine) components of the test item and greater than 3.2E6, log10 Pow greater than 6.5 for the anionic (alkyl phosphate) components of the test item, at pH 7.5, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
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