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EC number: 203-382-9 | CAS number: 106-30-9
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:
- 21.09 - 22.09.1998
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- 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:
- 3.98
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: The obtained value can be considered to represent the value at ambient temperature.
- Conclusions:
- The partition coefficient n-octanol/water of the test item was determined to be log Pow = 3.98.
- Executive summary:
In the current study the partition coefficient n-octanol/water of the test substance was assessed according to OECD No 117 and GLP. The method used was the reverse phase high performance liquid chromatographic method.
The partition coefficient n-octanol/water of the test item was determined to be log Pow = 3.98 at 35°C (temperature of the column), but the value obtained can be considered valid at ambient temperature.
Reference
The results with the reference substances were:
| Reference item | log Pow | retention time 1 (min) | retention time 2 (min) | k | log k |
| Thiourea | - | 1.80 | 1.80 | ||
| Aniline | 0.9 | 2.62 | 2.62 | 0.455 | -0.342 |
| Methyl benzoate | 2.1 | 3.61 | 3.62 | 1.008 | 0.003 |
| Benzophenone | 3.2 | 5.04 | 5.05 | 1.804 | 0.256 |
| Naphthalene | 3.6 | 5.89 | 5.90 | 2.277 | 0.357 |
| 1.2.4-trichlorobenzene | 4.2 | 9.01 | 9.01 | 4.006 | 0.603 |
| n-butylbenzene | 4.6 | 11.10 | 11.10 | 5.168 | 0.713 |
| triphenylamine | 5.7 | 18.10 | 18.12 | 9.062 | 0.957 |
The equation for the linear regression was: Log Pow = a log k + b
with a = 3.6099, b = 2.15757 and k = (retention time/dead time)-1
The correlation coefficient was determined to be 0.99444. The dead time was assessed using thiourea and is 1.80.
The results obtained for the test item:
| Replicate | Retention time | k | log k | log Pow |
| 1 | 7.55 | 3.19 | 0.50 | 3.98 |
| 2 | 7.55 | 3.20 | 0.50 | 3.98 |
| average | 3.98 |
Description of key information
The partition coefficient n-octanol/water of the test substance was determined to be log Pow = 3.98.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.98
- at the temperature of:
- 20 °C
Additional information
One study is available in which the partition coefficient n-octanol/water of the test substance was assessed according to OECD No 117 and GLP. The partition coefficient n-octanol/water of the test item was determined to be log Pow = 3.98.
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