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EC number: 289-390-3 | CAS number: 88127-84-8
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:
- This study was conducted between 24 June 2016 and 18 December 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC No. 440/2008 30 May 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- 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:
- Pow
- Partition coefficient:
- > 2 - < 3.22
- Temp.:
- 20 °C
- pH:
- 5 - 6
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 0.3 - < 0.507
- Temp.:
- 20 °C
- pH:
- 5 - 6
- Details on results:
- The predicted partition coefficient determined that a flask method was the most suitable method of analysis, however due to the fast hydrolysis of the test item this method was deemed not suitable and therefore HPLC was conducted. The HPLC method uses a range of standards and as such a limit value was employed on most of the peaks obtained as their retention time was lower than the lowest calibration standard. Limit value agreed with sponsor due to the fast hydrolysis of the test item.
- Conclusions:
- The partition coefficient of the test item has been determined to be in the range of less than 2.00 to 3.22, log10 Pow less than 0.3 (70.3% area) to 0.507 (29.7% area) at 20.0 ±0.5 °C.
- Executive summary:
The general physico-chemical properties of 9-[2-(2-METHOXYETHOXY)ETHOXY]-9-[3(OXIRANYLMETHOXY)PROPYL]-2,5,8,10,13,16-HEXAOXA-9-SILAHEPTADECANE have been determined.
Partition Coefficient (n-octanol/water).
In the range of less than 2.00 to 3.22, log10 Pow <0.3 (70.3% area) to 0.507 (29.7% area) at 20.0 ± 0.5 °C, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Preliminary Estimate
The Log10 Pow was calculated to be: -2.16
Definitive Test
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
| Dead time | Retention Time (mins) | Mean retention time (mins) | |
| Injection 1 | Injection 2 | ||
| Thiourea | 1.379 | 1.377 | 1.378 |
| Standard | Retenton time (mins) | Capacity factor (k') | Log10 k' | Log10 Pow | ||
| Injection 1 | Injection 2 | Mean | ||||
| 2 -Butanone | 1.775 | 1.775 | 1.775 | 0.288 | -0.541 | 0.3 |
| Benzonitrile | 2.288 | 2.288 | 2.288 | 0.660 | -0.180 | 1.6 |
| Benzene | 3.118 | 3.116 | 3.117 | 1.26 | 0.101 | 2.1 |
| Naphthalene | 4.91 | 4.910 | 4.910 | 2.56 | 0.409 | 3.6 |
| Triphenylamine | 18.913 | 18.905 | 18.909 | 12.7 | 1.10 | 5.7 |
| DDT | 27.724 | 24.709 | 27.716 | 19.1 | 1.28 | 6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
| Peak ID | Injection | Retention time (mins) | Capacity factor k' | Log 10 k' | Log10 Pow | % Area |
| 1 | 1 | 1.345 | -2.42 x 10-2 | - | >0.3 | 29.9 |
| 2 | 1.345 | -2.42 x 10-2 | - | >0.3 | ||
| 2 | 1 | 1.424 | 3.33 x 10 -2 | -1.48 | >0.3 | 38.8 |
| 2 | 1.424 | 3.33 x 10-2 | -1.48 | >0.3 | ||
| 3 | 1 | 1.580 | 0.147 | -0.833 | >0.3 | 1.64 |
| 2 | 1.582 | 0.148 | -0.829 | >0.3 | ||
| 4 | 1 | 1.854 | 0.346 | -0.462 | 0.507 | 269.7 |
| 2 | 1.854 | 0.346 | -0.462 | 0.507 |
Range log10 Pow: <0.3 to 0.507
Partition coefficient: <2.00 to 3.22
Description of key information
Partition Coefficient (n-octanol/water)calculated to be in the range of less than 2.00 to 3.22, log10 Pow <0.3 (70.3% area) to 0.507 (29.7% area) at 20.0 ± 0.5 °C, using the HPLC method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
For regulatory purposes the conservative estimate based on the minor peak should be used e.g. <0.507 at 20 ± 0.5 °C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.507
- at the temperature of:
- 20 °C
Additional information
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