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EC number: 843-143-1 | CAS number: 709647-81-4
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:
- From 18 March 2020 to 14 July 2020
- 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:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of Inspection: 21 August 2018; Date of Issue: 19 November 2018
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature, in the dark - Analytical method:
- liquid chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- <= -3.91
- Temp.:
- 22.2 °C
- pH:
- 6.2
- Key result
- Type:
- Pow
- Partition coefficient:
- <= 0
- Temp.:
- 22.2 °C
- pH:
- 6.2
- Details on results:
- The estimated partition coefficient from the preliminary test was 0.00077 at 22.0 ± 0.5°C, low Pow of -3.11.
- Conclusions:
- The partition coefficient of the test item has been determined to be less than or equal to 0.000122 at 22.2 ± 0.5 °C, log10 Pow ≤ -3.91.
- Executive summary:
The partition coefficient is determined to be less than or equal to 1.22 x 10-4 at 22.2 ± 0.5 °C, log10 Pow ≤ -3.91, using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Reference
The mean peak heights obtained for the standard, stock and sample solutions are shown in the following table:
Table 2
| Solution | Mean Peak Height |
| Standard 0.537 mg/L | 1.207 x 104 |
| Standard 1.07 mg/L | 2.100 x 104 |
| Standard 2.68 mg/L | 4.874 x 104 |
| Standard 5.37 mg/L | 1.056 x 104 |
| Standard 8.05 mg/L | 1.537 x 104 |
| Standard matrix blank | 2.229 x 103 |
| Stock solution A | 9.869 x 104 |
| Aqueous Sample 1 | 9.788 x 104 |
| Aqueous Sample 2 | 9.765 x 104 |
| Aqueous Sample 3 | 9.695 x 104 |
| Aqueous Sample 4 | 9.848 x 104 |
| Aqueous Sample 5 | 9.662 x 104 |
| Aqueous Sample 6 | 9.686 x 104 |
| Stock solution B | 9.449 x 104 |
| Organic phase matrix blank | 1.221 x 104 |
| Organic Sample 1 | 7431 |
| Organic Sample 2 | 7872 |
| Organic Sample 3 | 8545 |
| Organic Sample 4 | 7849 |
| Organic Sample 5 | 5549 |
| Organic Sample 6 | 7835 |
The analysed concentration and test item weight of the respective phases are shown in the following table:
Table 3
Flask | Total Weight (mg)* | Organic Phase | Aqueous Phase | % Recovery | |||
Analysed Concentration (mg/L) | Weight (mg)^ | Analysed Concentration (mg/L) | Weight (mg)^ | pH | |||
1 | 138 | 0.181 | 2.00 x 10-2 | 2.55 x 103 | 140 | 6.2 | 101 |
2 | 138 | 0.193 | 2.12 x 10-2 | 2.54 x 103 | 140 | 6.2 | 101 |
3 | 90.4 | 0.211 | 3.03 x 10-2 | 2.52 x 103 | 90.8 | 6.2 | 100 |
4 | 87.9 | 0.192 | 2.69 x 10-2 | 2.56 x 103 | 89.6 | 6.2 | 102 |
5 | 50.2 | 0.132 | 2.12 x 10-2 | 2.51 x 103 | 50.3 | 6.2 | 100 |
6 | 47.7 | 0.192 | 2.92 x 10-2 | 2.52 x 103 | 47.9 | 6.2 | 100 |
*From analysis of the stock solution
^ From analysis of the respective phase
pH of stock solution: 6.2
Stock concentration: 2.52 x 103 mg/L
Test temperature: 22.2 ± 0.5°C
Overall % recovery: 101%
The partition coefficient determined for each flask is shown in the following table:
Table 4
Flask | Organic/Aqueous Volume Ratio | Partition Coefficient | Log10 Pow | Mean Partition Coefficient |
1 | 2:1 | 7.13 x 10-5 | -4.15 | 7.36 x 10-5 |
2 | 7.59 x 10-5 | -4.12 | ||
3 | 4:1 | 8.35 x 10-5 | -4.08 | 7.93 x 10-5 |
4 | 7.51 x 10-5 | -4.12 | ||
5 | 8:1 | 5.26 x 10-5 | -4.28 | 6.44 x 10-5 |
6 | 7.62 x 10-5 | -4.12 |
Due to the organic phase matrix blank having a larger response in the analysis than the samples, a limit value was calculated using this matrix blank result and lowest aqueous phase result to give a worst case scenario.
Description of key information
log10 Pow ≤ -3.91; OECD 107; Fox, J. M. (2020)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -3.91
- at the temperature of:
- 22.2 °C
Additional information
Pow: ≤ 1.22 x 10-4
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