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EC number: 948-061-0 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
It is proposed to calculate the octanol-water partition coefficient considering :
- the mean prediction values for each CHIMEXANE CL constituent estimated with three QSARs, KowWin (v1.68), CLogP (Bio-Loom V1.5) and Vega Log P (V1.0.4)
- the distribution of each constituent,
- the components C18', C16, C18, C14 representing 99.2% of the substance, the concentration of each component was returned to 100%,
Based on these considerations, the Log Kow for CHIMEXANE CL was predicted to be 3.52.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.52
Additional information
Raw data and mean prediction values for each CHIMEXANE CL constituent :
| Internal Code | Formula | KowWin (V1.68) | CLogP (Bio-Loom V1.5) | Vega LogP (V1.1.3)* | LogKow mean value |
| C18' | C22H46NO.Cl | 2.98 | 4.15 | 3.89 | 3.67 |
| C16 | C20H44NO.Cl | 2.21 | 3.57 | 3.51 | 3.1 |
| C18 | C22H48NO.Cl | 3.19 | 4.63 | 4.19 | 4 |
| C14 | C18H40NO.Cl | 1.23 | 2.51 | 2.83 | 2.19 |
*consensus
Calculated Log Kow for CHIMEXANE CL considering the distribution of each constituent :
| Internal Code | Distribution % | Predicted LogKow* | Constituent contribution** |
| C18' | 43 | 3.67 | 1.58 |
| C16 | 32 | 3.1 | 0.1 |
| C18 | 22 | 4 | 0.88 |
| C14 | 3 | 2.19 | 0.07 |
| Chimexane CL | 100% | 3.52 | |
| * Predicted LogKow equal to mean value from each QSAR prediction model. ** Constituent contribution = Predicted LogKow x Distribution % / 100 | |||
Another way to present the results is the % of CHIMEXANE CL constituents for a given LogKow range :
The predicted values from the 3 models are convergent, with less than a log unit of variability per constituent compared to the mean value.
| LogKow range | % of constituent |
| LogKow < 3 | 3% |
| 3≤LogKow<4.5 | 97% |
| 4.5≤LogKow<6 | - |
| 6≤LogKow<8 | - |
| 8≤LogKow | - |
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