Registration Dossier
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EC number: 287-820-4 | CAS number: 85586-18-1
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:
- 03 June 2010 - 31 August 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study was conducted in accordance with international guidelines in a GLP testing laboratory.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- 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:
- 0.3 - 6.5
- Temp.:
- 40 °C
- pH:
- 11
- Details on results:
- As the test item was significantly soluble in both methanol and water, it was not possible to accurately calculate the preliminary estimation.
- Conclusions:
- The partition coefficient of the test material has been determined to be in the range less than 2.00 to greater than 3.16x10^6, log10 Pow <0.3 to >6.5.
- Executive summary:
The partition coefficient of the test substance (PR-4758) was measured by the HPLC method in accordance with international guidelines in a GLP testing laboratory. The log10 Pow ranges for approximate percentage composition of test material have been reported as follows:
Percentage of Test Item (%) Log10Pow 18 <0.3 25 0.3 to 2.49 21 3.29 to 6.22 37 >6.5 58% of the UVCB substance was found to have a log10 Pow >3.
Reference
Calibration
The retention times of the dead time and the retention times, capacity factors (k) and log10 Pow values for the refernce standards are shown in the following tables:
| Dead Time | Retention Time (mins) | Mean Retention Time (mins) | |
| Injection 1 | Injection 2 | ||
| Thiourea | 1.546 | 1.549 | 1.548 |
| Standard | Retention Time (mins) | Mean Retention Time (mins) | Capacity Factor (k) | Log10k | Log10Pow | |
| Injection 1 | Injection 2 | |||||
| 2-Butanone | 1.830 | 1.833 | 1.832 | 0.184 | -0.736 | 0.3 |
| Benzonitrile | 2.064 | 2.068 | 2.066 | 0.335 | -0.475 | 1.6 |
| Benzene | 2.861 | 2.864 | 2.863 | 0.850 | -7.07 x 10-2 | 2.1 |
| Toluene | 3.598 | 3.601 | 3.600 | 1.330 | 0.123 | 2.7 |
| Phenanthrene | 7.008 | 6.999 | 7.004 | 3.530 | 0.547 | 4.5 |
| DDT | 20.948 | 20.918 | 20.933 | 12.500 | 1.10 | 6.5 |
Partition coefficient of sample
| Peak Number(s) | Injection | Retention Time Range (mins) | Capacity Factor (k) | Log10 k | Log10 Pow | Mean Log10 Pow | Mean % Area |
| 1 | 1 | 1.647 | <0.184 | <-0.736 | <0.3 | <0.3 | 17.7 |
| 2 | 1.648 | <0.184 | <-0.736 | <0.3 | |||
| 2 - 3 | 1 | 2.116 - 2.904 | 0.367 - 0.877 | -0.435 - -5.72 x 10-2 | 1.23 - 2.49 | 1.23 - 2.49 | 24.9 |
| 2 | 2.119 - 2.909 | 0.369 - 0.880 | -0.433 - -5.56 x 10-2 | 1.23 - 2.49 | |||
| 4 - 12 | 1 | 3.921 - 19.199 | 1.53 - 11.4 | 0.186 - 1.06 | 3.30 - 6.21 | 3.29 - 6.22 | 21.0 |
| 2 | 3.874 - 19.216 | 1.50 - 11.4 | 0.177 - 1.06 | 3.27 - 6.22 | |||
| 13 - 15 | 1 | 24.503 - 48.810 | >12.5 | >1.10 | >6.5 | >6.5 | 37.2 |
| 2 | 24.506 - 48.805 | >12.5 | >1.10 | >6.5 |
Mean Log10 Pow: In the range <0.3 to >6.5
Partition coefficient: In the range <2.00 to >3.16 x 106
Description of key information
Log Pow = < 0.3 - > 6.5. The range is due to this substance being a UVCB, 58 % of the substance has a log Pow > 3; OECD guideline 117 (1995); Butler & White (2010).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.388
- at the temperature of:
- 25 °C
Additional information
One key study exists which estimates the n-octanol/water partition coefficient using the HPLC screening method (OECD 117). The substance is a UVCB and the result of the study provide a range of partition coefficients (log Kow) from <0.3 to >6.5. In order to incorporate the range of log Kow values in the asessment a weighted-average has been calculated, this represents a gross substance, realistic exposure for modelling purposes. Where a range of values has been given the highest value of the range has been used in the calculation to ensure a worst-case assessment (i.e in a range of 0.4 -2.49, 2.49 would be used). The weighted-average log Kow used for the CSA was calculated to be 4.3877.
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