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EC number: 939-579-8 | 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 HB 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 and
- the components C10 C12 C14 C16 representing 82.4% of the substance, the concentration of each component was returned to 100%,
Based on these considerations, the Log Kow for CHIMEXANE HB was predicted to be 4.491.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.491
Additional information
Row data and mean prediction values for each CHIMEXANE HB constituent :
| Internal Code | Formula | KowWin (V1.68) | CLogP (Bio-Loom V1.5) | Vega Log P (V1.0.4) | Log Kow mean value |
| C10-IsoA | C21H43N3O3 | 3.961 | 2.956 | 3.61 | 3.509 |
| C12-IsoA | C23H47N3O3 | 4.9432 | 4.014 | 4.28 | 4.412 |
| C14 -IsoA | C25H51N3O3 | 5.9254 | 5.072 | 4.95 | 5.316 |
| C16-IsoA | C27H55N3O3 | 6.9076 | 6.13 | 5.61 | 6.216 |
| C10-IsoB | C21H43N3O3 | 1.5372 | 4.166 | 3.61 | 3.104 |
| C12-IsoB | C23H47N3O3 | 2.5194 | 5.224 | 4.28 | 4.008 |
| C14-IsoB | C25H51N3O3 | 3.5016 | 6.282 | 4.95 | 4.911 |
| C16-IsoB | C27H55N3O3 | 4.4838 | 7.34 | 5.61 | 5.811 |
Calculated Log Kow for CHIMEXANE HB considering the distribution of each constituent :
| Internal Code | Distribution % | Predicted LogKow* | Constituent contribution** |
| C10-IsoA | 5.83 | 3.509 | 0.204 |
| C12-IsoA | 26.82 | 4.412 | 1.183 |
| C14-IsoA | 11.53 | 5.316 | 0.613 |
| C16-IsoA | 4.85 | 6.216 | 0.302 |
| C10-IsoB | 6.07 | 3.104 | 0.188 |
| C12-IsoB | 27.79 | 4.008 | 1.114 |
| C14-IsoB | 12.01 | 4.911 | 0.590 |
| C16-IsoB | 5.1 | 5.811 | 0.296 |
| CUIMEXANE HB | 100 | 4.491 |
|
* 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 HB constituents for a given LogKow range :
| LogKow range | % of constituent |
| LogKow < 3 | - |
| 3≤LogKow<4.5 | 66.5 |
| 4.5≤LogKow<6 | 28.64 |
| 6≤LogKow<8 | 4.85 |
| 8≤LogKow | - |
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