Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 270-471-7 | CAS number: 68441-67-8
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:
- 24 Oct. 2017 to 25 Oct. 2017
- 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:
- OECD Guidelines for the Testing of Chemicals, Method No. 117, adopted 13. April 2004: “Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method“.
- Deviations:
- yes
- Remarks:
- See "Any other information" for details
- Qualifier:
- according to guideline
- Guideline:
- other: Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCE LIQUID CHROMATOGRAPHY (HPLC) METHOD
- Version / remarks:
- Commission Regulation (EU) 2016/266 of adopted 7 December 2015 amending Regulation EC No. 440/2008, Method A.24 “Partition Coefficient (N-OCTANOL/WATER), HIGH PERFORMANCE LIQUID CHROMATOGRAPHY (HPLC) METHOD
- Deviations:
- yes
- Remarks:
- See "Any other information" for details
- 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:
- No further details specified in the study report.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Details on results:
- Variations in the retention times of reference items and test item are very small. Therefore, a stable configuration of the HPLC-column can be assumed.
The correlation log k/log POW is good: the coefficient of determination r2 was calculated with 0.9944. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item Hatcol 3178.
The test item peaks showed retention times between 1.3 and 55.6 minutes. Peaks with 77.25 % of the total peak areas eluted after the standard with highest logPow, DDT (log POW = 6.5). The determination was precise with very low standard deviations of < 0.03 min. The calculation of the log POW of eleven of the twelve peaks of the test substance is not possible, because the peaks eluted before the dead time marker (retention times < 1.33 min.) or outside the isocratic part of the HPLC program (40 min.). Extrapolation is therefore not possible.
As a conclusion, the test item contains components (77.25 % of the total peak areas) that have a log POW far outside the range of reference item. Therefore, the log POW of the test item is stated as a > 6.5
No observations were made which might cause doubts concerning the validity of the study outcome. - Conclusions:
- The test substance peaks showed retention times between 1.3 and 55.6 minutes. Peaks with 77.25 % of the total peak areas eluted after the reference substance with highest logPow, DDT (log POW = 6.5). The calculation of the log POW of eleven of the twelve peaks of the test item is not possible, because the peaks eluted before the dead time marker (retention times < 1.33 min.) or outside the isocratic part of the HPLC program (40 min.). Extrapolation is therefore not possible.
As a conclusion, the test item contains components (77.25 % of the total peak areas) that have a log POW far outside the range of reference item. Therefore, the log POW of the test item is stated as a > 6.5 - Executive summary:
The study was performed using a HPLC with a C18 column. Eight reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and POW are correlated. The reference items were chosen based on the results of the pre-test.
One vial was filled with the reference substance mix and one vial with the test substance solution. The vials were analysed using the HPLC with the program described below. One injection from the solvent blank methanol was made. Three injections were measured from the reference substance mix, three injections from the test substance and again three injections from the reference substance mix.
Pre-tests with UV-detection were performed using the standard eluent system methanol/ water 75/25 %, but no peaks were detected in the test substance solution. Therefore, a washing step with up to 100% Methanol appended after elution of the last reference item.
Significant differences between blank and test substance solution were detected with the washing step. This showed that test substance peaks are detectable and are eluted from the HPLC column after DDT. DDT is the reference substance with the highest retention time.
For each reference substance, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference substance.
A calibration function (log k versus log POW, linear fit) was determined using the literature values for POW of the reference substances and the retention times in the six determinations.
The chromatogram of the test item gave several peaks distributed over the chromatogram from dead time including the washing step. Application of the calibration function log k versus log POW is not meaningful in this case, because the calibrated range is exceeded below and above the range of standards defined in the guidelines.
As a conclusion, the test item contains components (77.25 % of the total peak areas) that have a log POW far outside the range of reference item. Therefore, the log POW of the test item is stated as a > 6.5
Reference
Retention Time (RI) Test Item
Measurement |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Measurement 1 |
1.317 |
2.347 |
46.367 |
46.813 |
47.3630 |
47.960 |
Measurement 2 |
1.317 |
2.343 |
46.373 |
46.820 |
47.337 |
47.967 |
Measurement 3 |
1.330 |
2.347 |
46.373 |
46.823 |
47.340 |
47.970 |
Mean |
1.321 |
2.346 |
46.371 |
46.819 |
47.336 |
47.966 |
Standard Deviation |
0.008 |
0.002 |
0.004 |
0.005 |
0.005 |
0.005 |
Measurement |
RT 7 |
RT 8 |
RT 9 |
RT 10 |
RT 11 |
RT 12 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Measurement 1 |
48.670 |
49.480 |
50.483 |
51.603 |
52.890 |
55.600 |
Measurement 2 |
48.680 |
49.490 |
50.487 |
51.613 |
52.903 |
55.650 |
Measurement 3 |
48.687 |
49.493 |
50.493 |
51.623 |
52.910 |
55.647 |
Mean |
48.679 |
49.488 |
50.488 |
51.613 |
52.901 |
55.632 |
Standard Deviation |
0.008 |
0.007 |
0.005 |
0.010 |
0.010 |
0.028 |
Peak Areas Test Item
Measurement |
Area Peak 1 |
Relative Area Peak 1 |
Area Peak 2 |
Relative Area Peak 2 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
2.582 |
11.94 |
2.213 |
10.23 |
Measurement 2 |
2.574 |
12.34 |
2.203 |
10.58 |
Measurement 3 |
2.563 |
12.27 |
2.274 |
10.89 |
Mean |
2.573 |
12.19 |
2.231 |
10.57 |
Relative Standard Deviation |
0.38% |
1.76% |
1.68% |
3.10% |
Measurement |
Area Peak 3 |
Relative Area Peak 3 |
Area Peak 4 |
Relative Area Peak 4 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
0.709 |
3.28 |
1.786 |
8.26 |
Measurement 2 |
0.905 |
4.34 |
2.296 |
11.01 |
Measurement 3 |
0.903 |
4.32 |
2.349 |
11.25 |
Mean |
0.839 |
3.98 |
2.144 |
10.17 |
Relative Standard Deviation |
13.39% |
15.25% |
14.50% |
16.33% |
Measurement |
Area Peak 5 |
Relative Area Peak 5 |
Area Peak 6 |
Relative Area Peak 6 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
2.174 |
10.05 |
2.447 |
11.31 |
Measurement 2 |
2.516 |
12.06 |
2.522 |
12.09 |
Measurement 3 |
2.507 |
12.00 |
2.512 |
12.03 |
Mean |
2.399 |
11.37 |
2.494 |
11.81 |
Relative Standard deviation |
8.12% |
10.06% |
1.65% |
3.67% |
Measurement |
Area Peak 7 |
Relative Area Peak 7 |
Area Peak 8 |
Relative Area Peak 8 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
3.480 |
16.09 |
1.695 |
7.84 |
Measurement 2 |
2.981 |
14.29 |
1.867 |
8.95 |
Measurement 3 |
2.970 |
14.22 |
1.820 |
8.71 |
Mean |
3.143 |
14.87 |
1.794 |
8.50 |
Relative Standard Deviation |
9.27% |
7.12% |
4.95% |
6.90% |
Measurement |
Area Peak 9 |
Relative Area Peak 9 |
Area Peak 10 |
Relative Area Peak 10 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
1.410 |
6.52 |
0.902 |
4.17 |
Measurement 2 |
1.304 |
6.25 |
1.002 |
4.80 |
Measurement 3 |
1.341 |
6.42 |
0.968 |
4.63 |
Mean |
1.352 |
6.40 |
0.9570 |
4.54 |
Relative Standard Deviation |
3.98% |
2.11% |
5.31% |
7.23% |
Measurement |
Area Peak 11 |
Relative Area Peak 11 |
Area Peak 12 |
Relative Area peak 12 |
|
mAU*min |
% |
mAU*min |
% |
Measurement 1 |
0.378 |
1.75 |
1.850 |
8.55 |
Measurement 2 |
0.361 |
1.73 |
0.322 |
1.54 |
Measurement 3 |
0.358 |
1.72 |
0.319 |
1.53 |
Mean |
0.366 |
1.73 |
0.830 |
3.88 |
Relative Standard Deviation |
2.99% |
0.99% |
106.34% |
104.56% |
Capacity Factor, log Capacity Factor, log Pow Test Item Peaks
Peak |
Measurement No. |
k |
Log k |
Log Pow |
1 |
1 |
-0.0071 |
Incalculable |
Incalculable |
2 |
-0.0071 |
Incalculable |
Incalculable |
|
3 |
0.0029 |
-2.5328 |
-5.584 |
|
Mean |
|
|
Incalculable |
|
Standard Deviation |
|
|
Incalculable |
|
2 |
1 |
0.7696 |
-0.1137 |
1.780 |
2 |
0.7671 |
-0.1152 |
1.776 |
|
3 |
0.7696 |
-0.1137 |
1.780 |
|
Mean |
|
|
1.779 |
|
Standard Deviation |
|
|
0.002 |
|
3 |
1 |
33.9644 |
1.5310 |
6.788 |
2 |
33.9694 |
1.5311 |
6.788 |
|
3 |
33.9694 |
1.5311 |
6.788 |
|
Mean |
|
|
6.788 |
|
Standard Deviation |
|
|
0.000 |
|
4 |
1 |
34.3012 |
1.5353 |
6.801 |
2 |
34.3062 |
1.5354 |
6.801 |
|
3 |
34.3088 |
1.5354 |
6.801 |
|
Mean |
|
|
6.801 |
|
Standard Deviation |
|
|
0.000 |
|
5 |
1 |
34.6908 |
1.5402 |
6.816 |
2 |
34.6959 |
1.5403 |
6.816 |
|
3 |
34.6984 |
1.5403 |
6.816 |
|
Mean |
|
|
6.816 |
|
Standard Deviation |
|
|
0.000 |
|
6 |
1 |
35.1659 |
1.5461 |
6.834 |
2 |
35.1709 |
1.5462 |
6.834 |
|
3 |
35.1734 |
1.5462 |
6.834 |
|
Mean |
|
|
6.834 |
|
Standard Deviation |
|
|
0.000 |
|
7 |
1 |
35.7013 |
1.5527 |
6.854 |
2 |
35.7088 |
1.5528 |
6.854 |
|
3 |
35.7139 |
1.5528 |
6.854 |
|
Mean |
|
|
6.854 |
|
Standard Deviation |
|
|
0.000 |
|
8 |
1 |
36.2121 |
1.5601 |
6.876 |
2 |
36.3196 |
1.5601 |
6.877 |
|
3 |
36.3222 |
1.5602 |
6.877 |
|
Mean |
|
|
6.877 |
|
Standard Deviation |
|
|
0.000 |
|
9 |
1 |
37.0687 |
1.5690 |
6.904 |
2 |
37.0712 |
1.5690 |
6.904 |
|
3 |
37.0762 |
1.5691 |
6.904 |
|
Mean |
|
|
6.904 |
|
Standard Deviation |
|
|
0.000 |
|
10 |
1 |
37.9133 |
1.5788 |
6.933 |
2 |
37.9208 |
1.5789 |
6.934 |
|
3 |
37.9284 |
1.5790 |
6.934 |
|
Mean |
|
|
6.934 |
|
Standard Deviation |
|
|
0.000 |
|
11 |
1 |
38.8835 |
1.5898 |
6.967 |
2 |
38.8936 |
1.5899 |
6.967 |
|
3 |
38.8986 |
1.5899 |
6.967 |
|
Mean |
|
|
6.967 |
|
Standard Deviation |
|
|
0.000 |
|
12 |
1 |
40.9721 |
1.6120 |
7.035 |
2 |
40.9648 |
1.6124 |
7.036 |
|
3 |
40.9623 |
1.6124 |
7.036 |
|
Mean |
|
|
7.035 |
|
Standard Deviation |
|
|
0.001 |
Description of key information
The log POW of the test item is stated as a > 6.5
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 25 °C
Additional information
The study was performed using a HPLC with a C18 column.
Pre-tests with UV-detection were performed using the standard eluent system methanol/ water 75/25 %, but no peaks were detected in the test substance solution. Therefore, a washing step with up to 100% Methanol appended after elution of the last reference item.
Significant differences between blank and test substance solution were detected with the washing step. This showed that test substance peaks are detectable and are eluted from the HPLC column after DDT. DDT is the reference substance with the highest retention time.
For each reference substance, the capacity factor k was calculated from the retention time of thiourea and the retention time of the respective reference substance.
A calibration function (log k versus log POW, linear fit) was determined using the literature values for POW of the reference substances and the retention times in the six determinations.
The chromatogram of the test item gave several peaks distributed over the chromatogram from dead time including the washing step. Application of the calibration function log k versus log POW is not meaningful in this case, because the calibrated range is exceeded below and above the range of standards defined in the guidelines.
As a conclusion, the test item contains components (77.25 % of the total peak areas) that have a log POW far outside the range of reference item. Therefore, the log POW of the test item is stated as a > 6.5
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.
