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: | 399 | |
|---|---|---|
| Name: | Aldicarb sulfone (=aldoxycarb) | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1646-88-4 | |
| InChi Code: | InChI=1/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 0.7 |
experimental value |
| 1.28 |
Eq1: Best externally predictive model (Validation set) |
| 1.44 |
Eq2: Full model, including all data (Training set) |
| 0.46 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.57 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.26 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.39 |
Tab2-12: logSw and aromaticity (Validation set) |