Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 618 | |
|---|---|---|
| Name: | Esfenvalerate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 66230-04-4 | |
| InChi Code: | InChI=1/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m0/s1 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 4.57 |
Eq1: Best externally predictive model (Validation set) |
| 4.57 |
Eq2: Full model, including all data (Training set) |
| 4.64 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.27 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.64 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.22 |
Tab2-12: logSw and aromaticity (Validation set) |