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EC number: 209-007-5 | CAS number: 552-22-7
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:
- 07 March 2018 to 02 May 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: EU Method 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:
- liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 3.1
- pH:
- 7
- Remarks on result:
- other: Test material - peak 1
- Remarks:
- (peak area: 0.17 %)
- Type:
- log Pow
- Partition coefficient:
- 3.5
- pH:
- 7
- Remarks on result:
- other: Test material - peak 2
- Remarks:
- (peak area: 0.29 %)
- Type:
- log Pow
- Partition coefficient:
- 3.9
- pH:
- 7
- Remarks on result:
- other: Test material - peak 3
- Remarks:
- (peak area: 8.0 %)
- Type:
- log Pow
- Partition coefficient:
- 4.1
- pH:
- 7
- Remarks on result:
- other: Test material - peak 4
- Remarks:
- (peak area: 8.0 %)
- Type:
- log Pow
- Partition coefficient:
- 4.2
- pH:
- 7
- Remarks on result:
- other: Test material - peak 5
- Remarks:
- (peak area: 1.0 %)
- Type:
- log Pow
- Partition coefficient:
- 4.3
- pH:
- 7
- Remarks on result:
- other: Test material - peak 6
- Remarks:
- (peak area: 3.8 %)
- Type:
- log Pow
- Partition coefficient:
- 4.5
- pH:
- 7
- Remarks on result:
- other: Test material - peak 7
- Remarks:
- (peak area: 0.41 %)
- Type:
- log Pow
- Partition coefficient:
- 4.8
- pH:
- 7
- Remarks on result:
- other: Test mateiral - peak 8
- Remarks:
- (peak area: 0.84 %)
- Type:
- log Pow
- Partition coefficient:
- 5.1
- pH:
- 7
- Remarks on result:
- other: Test material - peak 9
- Remarks:
- (peak area: 29 %)
- Type:
- log Pow
- Partition coefficient:
- 5.3
- pH:
- 7
- Remarks on result:
- other: Test material - peak 10
- Remarks:
- (peak area:1.2 %)
- Type:
- log Pow
- Partition coefficient:
- 5.4
- pH:
- 7
- Remarks on result:
- other: Test mateiral - peak 11
- Remarks:
- (peak area: 0.68 %)
- Type:
- log Pow
- Partition coefficient:
- 5.8
- pH:
- 7
- Remarks on result:
- other: Test material - peak 12
- Remarks:
- (peak area: 3.6 %)
- Type:
- log Pow
- Partition coefficient:
- 6.6
- pH:
- 7
- Remarks on result:
- other: Test material - peak 13
- Remarks:
- (peak area: 7.4 %)
- Type:
- log Pow
- Partition coefficient:
- 7
- pH:
- 7
- Remarks on result:
- other: Test material - peak 14
- Remarks:
- (peak area: 28 %)
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- pH:
- 7
- Remarks on result:
- other: Test material - peak 15
- Remarks:
- (peak area: 7.3 %)
- Details on results:
- In the chromatogram of the test solution, several major and small test material peaks were observed (see Figures 5 and 6, attached).
The calibration curve of log k’ of the reference substances as function of log Pow was plotted. The equation of the regression line was: log k’ = 0.303 ´ log Pow - 0.822 (r = 0.994, n = 18). - Conclusions:
- Under the conditions of the study the chromatogram of the test solution included 15 test material peaks providing Log Pow values between 3.1 to > 7.2.
- Executive summary:
The octanol-water partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guidelines OECD 117, EU Method A.24 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC method.
Under the conditions of the study the components of the test material were found to have Pow values in the range of 1.2 x 10^3 to > 1.6 x 10^7. It corresponds with log Pow values of 3.1 to > 7.2.
Reference
Table 1: Pow of the test material
Substance |
Retention time (min) |
Log Pow |
Pow |
Peak area |
||
tr,1 |
tr,2 |
mean |
||||
Formamide (t0) |
0.617 |
0.619 |
0.618 |
|
|
|
Benzylalcohol |
0.776 |
0.774 |
0.775 |
|
|
|
Nitrobenzene |
0.931 |
0.927 |
0.929 |
|
|
|
Toluene |
1.414 |
1.405 |
1.410 |
|
|
|
1,4-Dichlorobenzene |
1.771 |
1.750 |
1.761 |
|
|
|
Biphenyl |
2.284 |
2.245 |
2.265 |
|
|
|
Dibenzyl |
3.565 |
3.469 |
3.517 |
|
|
|
Triphenylamine |
6.093 |
5.894 |
5.994 |
|
|
|
4,4’-DDT |
8.222 |
7.974 |
8.098 |
|
|
|
Benzo[ghi]perylene |
13.159 |
13.284 |
13.222 |
|
|
|
Test material – peak 1 |
1.397 |
1.418 |
1.408 |
3.1 |
1.2 x 103 |
0.17 |
Test material – peak 2 |
1.682 |
1.716 |
1.699 |
3.5 |
3.3 x 103 |
0.29 |
Test material – peak 3 |
2.025 |
2.055 |
2.040 |
3.9 |
8.0 x 103 |
8.0 |
Test material – peak 4 |
2.207 |
2.253 |
2.230 |
4.1 |
1.2 x 104 |
8.0 |
Test material – peak 5 |
2.346 |
2.380 |
2.363 |
4.2 |
1.6 x 104 |
1.0 |
Test material – peak 6 |
2.438 |
2.470 |
2.454 |
4.3 |
1.9 x 104 |
3.8 |
Test material – peak 7 |
2.689 |
2.717 |
2.703 |
4.5 |
2.8 x 104 |
0.41 |
Test material – peak 8 |
3.220 |
3.262 |
3.241 |
4.8 |
6.1 x 104 |
0.84 |
Test mateiral – peak 9 |
3.951 |
3.963 |
3.957 |
5.1 |
1.3 x 105 |
29 |
Test material – peak 10 |
4.392 |
4.397 |
4.395 |
5.3 |
2.0 x 105 |
1.2 |
Test material – peak 11 |
4.756 |
4.753 |
4.755 |
5.4 |
2.7 x 105 |
0.68 |
Test material – peak 12 |
5.854 |
5.780 |
5.817 |
5.8 |
5.8 x 105 |
3.6 |
Test material – peak 13 |
9.918 |
9.628 |
9.773 |
6.6 |
3.7 x 106 |
7.4 |
Test material – peak 14 |
13.316 |
13.013 |
13.165 |
7.0 |
1.1 x 107 |
28 |
Test material – peak 15 |
18.767 |
18.657 |
18.712 |
> 7.2 |
> 1.6 x 107 |
7.3 |
Description of key information
Under the conditions of the study the chromatogram of the test solution included 15 test material peaks providing Log Pow values between 3.1 to > 7.2.
Key value for chemical safety assessment
Additional information
The octanol-water partition coefficient of the test material was investigated in a study which was conducted in accordance with the standardised guidelines OECD 117, EU Method A.24 and EPA OPPTS 830.7570, under GLP conditions, following the HPLC method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).
Under the conditions of the study the components of the test material were found to have Pow values in the range of 1.2 x 10^3 to > 1.6 x 10^7. It corresponds with log Pow values of 3.1 to > 7.2.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
