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EC number: 264-120-7 | CAS number: 63393-96-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Principles of method if other than guideline:
- Estimation based on solubility ratio.
- GLP compliance:
- no
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.93
- Temp.:
- 20 °C
- Remarks on result:
- other: ratio of solubility in n-octanol and water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.81
- Temp.:
- 20 °C
- Remarks on result:
- other: ratio of n-octanol solubility and CMC 1 (0.1 to 1000 mg/l)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.72
- Temp.:
- 20 °C
- Remarks on result:
- other: ratio of n-octanol solubility and CMC 2 (1 mg/l to 1000 mg/l)
- Details on results:
- 1. Water solubility: 1023 mg/L at 20°C (Details see endpoint 4.8 Water solubility; Institut Kuhlmann report no GLP-017/12)
2. Solubility in n-Octanol: 869 g/L at 20°C (Details refer to endpoint 4.9 Solubility in organic solvents; BASF report no 21S01153)
3. CMC values: 135.4 mg/L & 167.5 mg/L at 20°C (Details refer to endpoint 4.10 Surface tension; ECHA request) - Conclusions:
- The estimatnon of the partion coefficient of the whole test substance based on the ratio of the solubility are as follows:
- log Pow (n-octanol/water)= 2.93
log Pow (n-Octanol/CMC 1)= 3.81
- log Pow (n-octanol/CMC 2)= 3.72
Reference
The estimation of log Pow is based on solubility ratio:
1. Ratio of solubility in n-octanol and water:
Pow= c(n-octanol) / c( water)= 869 g/L / 1.023 g/L= 849.4624
Log Pow= 2.93
2. Ratio of n-octanol solubility and CMC 1 in water:
Pow= c(n-octanol) / c( water)= 869 g/L / 0.1354 g/L= 6’418.0207
Log Pow= 3.81
3. Ratio of n-octanol solubility and CMC 2 in water:
Pow= c(n-octanol) / c( water)= 869 g/L / 0.1675 g/L= 5’188.0597
Log Pow= 3.72
Description of key information
Estimated log Pow values of the whole substance:
- Estimation based on the ratio of solubility in n-octanol and water:
log Pow (octanol/water)= 2.93
- Estimation based on the ratio of n-octanol solubility and CMC 1:
log Pow (octanol/CMC 1)= 3.81
- Estimation based on the ratio of n-octanol solubility and CMC 2:
log Pow (octanol/CMC 2)= 3.72
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.93
- at the temperature of:
- 25 °C
Additional information
The partition coefficient of the whole substance was estimated based on solubility ratio as requested by ECHA.
The details on determination of solubility in n-octanol refer to the endpoint 4.9 (solubility in organic solvents) and the details on determination of CMC in water refer to the endpoint 4.10 (surface tension).
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