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: | 67 | |
|---|---|---|
| Name: | Warfarin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 81-81-2 | |
| InChi Code: | InChI=1/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 3.42 |
Eq1: Best externally predictive model (Validation set) |
| 3.45 |
Eq2: Full model, including all data (Training set) |
| 2.42 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.1 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.48 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.12 |
Tab2-12: logSw and aromaticity (Validation set) |