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: | 624 | |
|---|---|---|
| Name: | Flucythrinate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 70124-77-5 | |
| InChi Code: | InChI=1/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 4.06 |
Eq1: Best externally predictive model (Validation set) |
| 4.11 |
Eq2: Full model, including all data (Training set) |
| 4.64 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.45 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.6 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.42 |
Tab2-12: logSw and aromaticity (Validation set) |