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: | 458 | |
|---|---|---|
| Name: | Captafol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2939-80-2 | |
| InChi Code: | InChI=1/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.3 |
experimental value |
| 3.14 |
Eq1: Best externally predictive model (Validation set) |
| 3.23 |
Eq2: Full model, including all data (Training set) |
| 3.18 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.7 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.82 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.4 |
Tab2-12: logSw and aromaticity (Validation set) |