Registration Dossier
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EC number: 203-183-7 | CAS number: 104-19-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 22 November 2001
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "partition coefficient", EEC Publication no. L383, December 1992.
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- other: Rekker calculation method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch n°: 180601
- Analytical purity: 99.2% (GC)
- Expiry date: 25 October 2002 - Key result
- Type:
- log Pow
- Partition coefficient:
- -0.11
- Remarks on result:
- other: based on Rekker calculation method
- Details on results:
- The Pow of the test item was calculated to be 0.78 (log Pow -0.11) using the Rekker calculation method.
- Conclusions:
- The Pow of the test item was calculated to be 0.78 (log Pow -0.11) using the Rekker calculation method.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 29 November 2017 to 20 March 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- EC No 440/2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Batch No.of test material: PFW160141
- Purity: 99.5%
- Expiration date of the lot/batch: 30 December 2018
- Stability under test conditions: Room temperature in the dark - Analytical method:
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -2.5
- Temp.:
- 21 °C
- pH:
- 7
- Remarks on result:
- other: corrected partition coefficient at pH 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.591
- Temp.:
- 21 °C
- pH:
- >= 9.6 - <= 9.8
- Details on results:
- Preliminary Estimate:
The logPow was calculated to be: -0.68
Definitive Test
See "Any other information" below. - Conclusions:
- The partition coefficient of the test item has been determined to be 0.257 at 21.0 ± 0.5 °C (logPow: -0.591) at pH 9.6 to 9.8.
The corrected partition coefficient (Dow) of the test item was calculated to be ~ 3.2E-3 (logDow: ~ -2.5) at pH 7.
Referenceopen allclose all
The analyzed concentration (mg/L) and test item weight (mg) of the respective phases are shown in the following table:
Flask |
Total Weight (mg)* |
Organic Phase |
Aqueous Phase |
% Recovery |
|||
Analyzed Concentration (mg/L) |
Weight (mg)† |
Analyzed Concentration (mg/L) |
Weight (mg)† |
pH |
|||
1 |
73.8 |
197 |
15.7 |
741 |
59.3 |
9.8 |
102 |
2 |
73.8 |
190 |
15.2 |
710 |
56.8 |
9.8 |
97.6 |
3 |
50.7 |
158 |
17.4 |
602 |
33.1 |
9.8 |
99.6 |
4 |
50.7 |
155 |
17.1 |
577 |
31.8 |
9.8 |
96.3 |
5 |
29.5 |
108 |
13.8 |
447 |
14.3 |
9.6 |
95.3 |
6 |
29.5 |
101 |
13.0 |
429 |
13.7 |
9.6 |
90.5 |
* From analysis of the stock solution
† From analysis of the respective phase
pH of n-octanol saturated water: 8.2
pH of stock solution: 10.1
Temperature: 21.0 ± 1.0°C
The partition coefficient determined for each flask is shown in the following table:
Flask |
Organic/Aqueous Volume Ratio |
Partition Coefficient |
Log10Pow |
Mean Partition Coefficient |
1 |
1:1 |
0.265 |
-0.576 |
0.266 |
2 |
0.268 |
-0.573 |
||
3 |
2:1 |
0.262 |
-0.581 |
0.265 |
4 |
0.269 |
-0.571 |
||
5 |
4:1 |
0.241 |
-0.618 |
0.239 |
6 |
0.236 |
-0.626 |
Mean Pow: 0.257
log10Pow: -0.591
Pow standard deviation: 1.42 x 10-2
Description of key information
Based on a guideline study (Covance, 2019), it is concluded that the log Pow of the test item is -0.591 at 21.0 +- 0.5°C at pH 9.6 to 9.8. A correction was made to obtain an estimated log Pow value for the test item at an environmentally relevant pH (pH 7). The test item has a corrected log Pow of ca. -2.5 at pH 7. Based on a supporting study (Notox, 2001), the Pow of the test item was calculated to be0.78 (log Pow -0.11)using theRekker calculation method.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.591
- at the temperature of:
- 21 °C
Additional information
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.
