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EC number: 201-222-2 | CAS number: 79-74-3
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:
- 04 August 2016 to 04 October 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.23 Partition Coefficient (1-Octanol/Water): Slow-Stirring Method
- Version / remarks:
- European Community (EC), EC no. 260/2014, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.23: “Partition Coefficient (1-Octanol/Water): Slow stirring method”, Official Journal of the European Union no. L81, March 19, 2014.
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 123: "Partition Coefficient (1-Octanol/Water); Slow-Stirring Method", March 23, 2006.
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- slow-stirring 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:
- other: Ultra performance liquid chromatographic method with tandem mass spectrometric detection (UPLC-MS/MS).
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.1
- Temp.:
- 25 °C
- pH:
- 7
- Key result
- Type:
- Pow
- Partition coefficient:
- 140 000
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- Calculation of the Pow
The Pow of the test item was calculated to be 1.45e+6 (log Pow 6.16) using the Rekker calculation method.
Main study – slow-stirring method
The analysed concentration of the spiking solution was 2.21 g/L which corresponded to a recovery of 105%. Recoveries were determined according to this value.
The chromatograms of the samples from the blank test solutions showed no peak at the retention time of the test item. It demonstrated that the sample treatment was adequate for the test samples.
The mean recovery of the QC samples in water was 93%. It demonstrated that the analytical method was adequate for the determination of the test item concentration in the water samples.
Equilibrium was achieved as five time points interspersed by a minimum period of five hours yielded a slope that was not significantly different from zero at a p-level of 0.05. - Conclusions:
- The slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® AH25. Based on the results, the Pow value at neutral pH and 25°C was determined to be 1.4e+4. It corresponds with a log Pow value of 5.1.
- Executive summary:
The purpose of the study was to determine the following physico-chemical properties for Lowinox® AH25:
-Partition coefficient
The study was performed in accordance with the following guidelines:
European Community (EC), EC no. 260/2014, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.23: “Partition Coefficient (1-Octanol/Water): Slow stirring method”, Official Journal of the European Union no. L81, March 19, 2014.
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 123: "Partition Coefficient (1-Octanol/Water); Slow-Stirring Method", March 23, 2006.
The slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® AH25. Based on the results, the Pow value at neutral pH and 25 °C was determined to be 1.4 x 10 +05. It corresponds with a log Pow value of 5.1.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 22 June 2010-13 September 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study has been performed according to OECD and EC guidelines and according to GLP principles.
- 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)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.3
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: Test Substance
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: Impurity I
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.6
- Temp.:
- 25 °C
- pH:
- ca. 7
- Remarks on result:
- other: Impurity II
- Conclusions:
- The HPLC method was chosen for the determination of the partition coefficient of Lowinox® AH25.
The Pow and log Pow values of the test substance and impurities with a peak area of > 1% at neutral pH were:
Test substance: Pow = 2.0 x 10E3, log Pow = 3.3
Impurity I: Pow = 9.8 x 10E2, log Pow = 3.0
Impurity II: Pow = 4.2 x 10E3, log Pow = 3.6
The test was performed at neutral pH. - Executive summary:
The aim of the study was to determine the following physico-chemical properties for Lowinox® AH25: Partition coefficient in accordance with the following guidelines:
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.
European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline AS: "Partition Coefficient", Official Journal of the European Union no. L 142, May 31, 2008.
The calculation method was used for a preliminary estimation of the Pow of the test substance.
Calculation was performed using the Rekker calculation method (PrologP 6.0, module in Pallas 3.0, CompuDrug International, San Francisco, CA, USA). Based on the calculation it was decided to perform the HPLC method for an accurate determination of the Pow·
Conclusion
The HPLC method was chosen for the determination of the partition coefficient of Lowinox® AH25.
The Pow and log Pow value of the test substance and impurities with a peak area of > 1% was:
Test substance
Impurity I
Impurity II
Neutral pH
Pow
Log Pow
2.0 x 103
9.8 x 102
4.2 x 103
3.3
3.0
3.6
Referenceopen allclose all
Table 1
Main study - Powof the test item
Vessel |
Sampling point |
Date and time of sampling |
Analysed concentration |
Pow |
Log Pow |
||||
|
1-octanol |
water |
Rec [%] |
|
individual |
mean |
|||
|
|
|
|
|
|
|
|
|
|
1 |
1 |
24-Aug-2016 06:14 |
2.08 |
0.0000146 |
99 |
1.4 x 105 |
5.2 |
5.1 |
|
|
2 |
24-Aug-2016 11:35 |
2.16 |
0.0000154 |
102 |
1.4 x 105 |
5.1 |
|
|
|
3 |
25-Aug-2016 06:40 |
2.54 |
0.0000174 |
120 |
1.5 x 105 |
5.2 |
|
|
|
4 |
29-Aug-2016 08:08 |
2.22 |
0.0000168 |
105 |
1.3 x 105 |
5.1 |
|
|
|
5 |
29-Aug-2016 14:00 |
2.39 |
0.0000177 |
113 |
1.3 x 105 |
5.1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2 |
1 |
24-Aug-2016 06:14 |
2.08 |
0.0000113 |
99 |
1.8 x 105 |
5.3 |
5.2 |
|
|
2 |
24-Aug-2016 11:35 |
2.49 |
0.0000130 |
118 |
1.9 x 105 |
5.3 |
|
|
|
3 |
25-Aug-2016 06:40 |
2.38 |
0.0000154 |
113 |
1.5 x 105 |
5.2 |
|
|
|
4 |
29-Aug-2016 08:08 |
2.26 |
0.0000158 |
107 |
1.4 x 105 |
5.2 |
|
|
|
5 |
29-Aug-2016 14:00 |
2.31 |
0.0000157 |
110 |
1.5 x 105 |
5.2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
3 |
1 |
24-Aug-2016 06:14 |
2.07 |
0.0000131 |
98 |
1.6 x 105 |
5.2 |
5.1 |
|
|
2 |
24-Aug-2016 11:35 |
2.28 |
0.0000142 |
108 |
1.6 x 105 |
5.2 |
|
|
|
3 |
25-Aug-2016 06:40 |
2.51 |
0.0000208 |
119 |
1.2 x 105 |
5.1 |
|
|
|
4 |
29-Aug-2016 08:08 |
2.41 |
0.0000178 |
114 |
1.4 x 105 |
5.1 |
|
|
|
5 |
29-Aug-2016 14:00 |
2.34 |
0.0000185 |
111 |
1.3 x 105 |
5.1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Mean log Pow 1 |
5.1 |
|
|
|
|||
|
|
Mean Pow 1 |
1.4 x 105 |
|
|
|
|||
|
|
Average sigma log Pow 1 |
0.0127 |
|
|
|
|||
|
|
|
|
|
|
|
|
|
|
1Calculations presented inTable 2.
Table 2
Calculations of mean and sigma Pow
|
Vessel 1 |
Vessel 2 |
Vessel 3 |
Average |
|
|
|
|
|
P value slope |
0.05 |
0.05 |
0.05 |
|
|
|
|
|
|
log Pow, i / av |
5.1 |
5.2 |
5.1 |
5.1 |
|
|
|||
Variance |
0.000228 |
0.00264 |
0.00245 |
|
Weigthing factor (wi) |
4378 |
379 |
407 |
|
log Pow* weigthing factor |
22517 |
1974 |
2096 |
|
|
|
|||
log Pow, i - log Pow, av |
-0.00512 |
0.0639 |
-0.00437 |
|
wi * (log Pow, i - log Pow, av)2 |
0.115 |
1.55 |
0.00780 |
|
wi * (n-1) |
8756 |
757 |
815 |
|
|
|
|||
var log Pow, av |
|
0.000162 |
||
sigma log Pow, av |
|
0.0127 |
In the chromatogram of the test solution, one large peak and two small test substance peaks were observed. The large peak was considered to derive from the test substance and the small peaks were most likely from impurities.
Description of key information
Slow-stirring method
Based on the results, the Pow value at neutral pH and 25 °C was determined to be 1.4 x 10E+05. It corresponds with a log Pow value of 5.1.
Calculation method
The Pow and log Pow value of the test substance and impurities with a peak area of > 1% was:
Test substance Impurity I Impurity II |
Neutral pH |
|
Pow |
Log Pow |
|
2.0 x 103 9.8 x 102 4.2 x 103 |
3.3 3.0 3.6 |
|
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.1
- at the temperature of:
- 25 °C
Additional information
Slow-stirring method
The slow-stirring method was applied for the determination of the partition coefficient (Pow) of Lowinox® AH25. Based on the results, the Pow value at neutral pH and 25 °C was determined to be 1.4 x 10E+05. It corresponds with a log Pow value of 5.1.
Calulation method
The calculation method was used for a preliminary estimation of the Pow of the test substance.
Calculation was performed using the Rekker calculation method (PrologP 6.0, module in Pallas 3.0, CompuDrug International, San Francisco, CA, USA). Based on the calculation it was decided to perform the HPLC method for an accurate determination of the Pow·
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.
