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: | 520 | |
|---|---|---|
| Name: | Methomyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 16752-77-5 | |
| InChi Code: | InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+/f/h6H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 1.15 |
Eq1: Best externally predictive model (Validation set) |
| 1.3 |
Eq2: Full model, including all data (Training set) |
| 1.18 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.16 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.94 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.99 |
Tab2-12: logSw and aromaticity (Validation set) |