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EC number: 807-159-2 | CAS number: 69701-99-1
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:
- 12 Dec 2006 - 22 Jan 2007
- 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)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 09898602
- Expiration date of the lot/batch: > 6 months from receipt date at 25°C
- Date received: 6 Nov 2006
- Purity: 99.8%
- Physical Appearance: yellow liquid
- Storage: refrigerated, 1-10 °C - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.92
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not stated
- Details on results:
- The Subject Chemical eluted as a single peak with a retention time that was within the range of retention times of the calibration substances. Therefore the results of the estimation may be expected to be realistic, because they were calculated by interpolation rather than by extrapolation. It was possible to establish the calibration line with six different calibration compounds, one eluting before the test compound, one with an almost identical retention time to the Subject Chemical itself and four eluting after it.
There were only minimal differences between the replicates of retention times for each of the calibration and test substances, and between the two injection sequences. The resultant calculated values differed only to a small extent, therefore the results may be considered as acceptable for regulatory purposes. - Conclusions:
- The octanol: water partition coefficient of the test item was evaluated using the HPLC simulation technique.
The test substance eluted as a single component with a mean retention time corresponding to a log Pow value of 1.92. - Executive summary:
Introduction
The octanol:water partition coefficient of the Subject Chemical was evaluated using the HPLC simulation technique with a mobile phase of methanol/water, 75/25 v/v.
Results
The Subject Chemical eluted as a single peak with a retention time that was within the range of retention times of the calibration substances. Therefore the results of the estimation may be expected to be realistic, because they were calculated by interpolation rather than by extrapolation. It was possible to establish the calibration line with six different calibration compounds, one eluting before the test compound, one with an almost identical retention time to the Subject Chemical itself and four eluting after it.
There were only minimal differences between the replicates of retention times for each of the calibration and test substances, and between the two injection sequences. The resultant calculated values differed only to a small extent, therefore the results may be considered as acceptable for regulatory purposes.Conclusion
The test substance eluted as a single component with a mean retention time corresponding to a log Pow value of 1.92.
Reference
| Statistical data | ||
| Slope | 0.2570 | 0.2579 |
| Intercept | -0.7312 | -0.7357 |
| Correlation (r2) | 0.9934 | 0.9937 |
| Analytical Data | |||||
| Compound | Retention time mean (min) | log K | log Pow | 95% min | 95% max |
| First estimation | |||||
| Test Item | 4.230 | -0.238 | 1.92 | 1.8 | 2.03 |
| Back calculated calibration compound (Log Pow = 1.90) | |||||
| Nitrobenzene | 4.230 | -0.238 | 1.92 | 1.8 | 2.03 |
| Second estimation | |||||
| Test Item | 4.220 | -0.244 | 1.91 | 1.79 | 2.01 |
| Back calculated calibration compound (Log Pow = 1.90) | |||||
| Nitrobenzene | 4.235 | -0.239 | 1.92 | 1.81 | 2.03 |
Description of key information
The test substance eluted as a single component with a mean retention time corresponding to a log Pow value of 1.92.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.92
- at the temperature of:
- 25 °C
Additional information
The determination of partition coefficient of MEDOL-10 was carried out using the HPLC method (Covance Laboratories Limited, 2007, Study 2777/001-D2149). The procedure was designed to be compatible with the EC Method A.8, the OECD test guideline 117 and the EPA test guideline OPPS 830.7570, and was conducted in compliance with GLP.
The test substance eluted as a single component with a mean retention time corresponding to a log Pow value of 1.92.
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