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: | 635 | |
|---|---|---|
| Name: | Hexythiazox | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 78587-05-0 | |
| InChi Code: | InChI=1/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15?/m0/s1/f/h19H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.8 |
experimental value |
| 3.43 |
Eq1: Best externally predictive model (Validation set) |
| 3.46 |
Eq2: Full model, including all data (Training set) |
| 4.25 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.95 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.02 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.78 |
Tab2-12: logSw and aromaticity (Validation set) |