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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:
- 2.94
- Temp.:
- 20 °C
- Remarks on result:
- other: ratio of solubility in n-octanol and water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.73
- Temp.:
- 20 °C
- Remarks on result:
- other: ratio of n-octanol solubility and CMC
- 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: 898.2 g/L at 20°C (Details see endpoint 4.9 Solubility in organic solvents; BASF report no 18S05345)
3. CMC value: 167.5 mg/L at 20°C (Details see endpoint 4.10 Surface tension; Henkel report no 20-05907) - 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)= 2.94
- log Pow (n-octanol/CMC)= 3.73
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)= 898.2 mg/L / 1.023 g/L= 878.006
Log Pow= 2.94
2. Ratio of n-octanol solubility and CMC in water:
Pow= c(n-octanol) / c( water)= 898.2 mg/L / 0.1675 g/L= 5’362.388
Log Pow= 3.73
Description of key information
- Estimation based on the ratio of solubility in n-octanol and water:
log Pow (octanol/water)= 2.89
- Estimation based on the ratio of n-octanol solubility and CMC:
log Pow (octanol/CMC)= 3.67
Key value for chemical safety assessment
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 refers to endpoint 4.9 (solubility in organic solvents) and the details on determination of CMC in water refers to endpoint 4.10 (surface tension).
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