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EC number: 470-470-3 | CAS number: 9022-75-7
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 NV constituent estimated with three QSARs, KowWin (v1.68), CLogP (Bio-Loom V1.5) and Vega Log P (V1.0.4) and
- the distribution of each constituent.
Based on these considerations, the Log Kow for CHIMEXANE NV was predicted to be 3.757.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.757
Additional information
Raw data and mean prediction values for each CHIMEXANE NV constituent :
| Internal Code | Formula | KowWin (V1.68) | CLogP (Bio-Loom V1.5) | Vega Log P (V1.0.4) | Log Kow mean value |
| C15(n=1) | C15H32O3 | 4.25 | 4.247 | 3.72 | 4.074 |
| C18(n=2) | C18H38O5 | 3.78 | 3.333 | 3 | 3.359 |
| C21(n=3) | C21H44O7 | 3.31 | 2.419 | 2.2 | 2.65 |
Calculated Log Kow for CHIMEXANE NV considering the distribution of each constituent :
| Internal Code | Distribution % | Predicted LogKow* | Constituent contribution** |
| C15(n=1) | 62.95 | 4,074 | 2.564 |
| C18(n=2) | 29.8 | 3.359 | 1.001 |
| C21(n=3) | 7.25 | 2.65 | 0.192 |
| CHIMEXANE NV | 100 | 3.757 | |
* Predicted LogKow equal to mean value from each QSAR prediction model.
** Constituent contribution = Predicted LogKow x Distribution %
Another way to present the results is the % of CHIMEXANE NV constituents for a given LogKow range :
| Log Kow range | % of constituent |
| LogKow < 3 | 7.25 |
| 3≤LogKow<4.5 | 92.75 |
| 4.5≤LogKow<6 | - |
| 6≤LogKow<8 | - |
| 8≤LogKow | - |
The predicted result is adequate for environmental risk assessment purpose.
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