Registration Dossier
Registration Dossier
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EC number: 214-307-4 | CAS number: 1120-44-1
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 25/04/2016 – 09/05/2016
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Based on the water solubility preliminary investigation, the sample is not soluble in water
A theoretical analysis of the partition coefficient was carried out using Epi Suite V4.11.
The prediction showed that theoretical partition coefficient was outside the acceptable range required for the determination of the partition coefficient by either the shake flask method or HPLC method. - Principles of method if other than guideline:
- Preliminary Estimation
The partition coefficient is estimated from the ratio of the solubility of the test material in pure n- octanol to its solubility in water.
A known amount of the sample (solid substances are pulverised) is placed in a stoppered 100 ml volumetric flask, where increasing volumes of n-octanol are added incrementally at ambient temperature.
After each addition of a known amount of water, the mixture is shaken vigorously for 10 minutes and is visually checked for any un-dissolved parts of the sample. This process is repeated until complete dissolution of the sample occurs. The approximate solubility of the sample is then obtained from the relation:
Octanol Solubility = Mass of sample/ Volume of n-octanol in which complete
dissolution occurred
The procedure was repeated with known amount of sample in 100 ml volumetric flask, where increasing volumes of HPLC grade water are added at room temperature. The approximate solubility of the sample in water is then obtained from the relation:
Water Solubility = Mass of sample/Volume of water in which complete dissolution occurred.
The octanol water partition coefficient Log Pow is then obtained from the relation: Log Pow = Log (Solubility in octanol/Solubility in water) - Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 14.55
- Temp.:
- 25 °C
- pH:
- 7
Reference
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 14.74
- at the temperature of:
- 25 °C
Additional information
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