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: | 432 | |
|---|---|---|
| Name: | 2,6-dinitro-N-(n-propyl)-alpha, alpha, alpha-trifluoro-p-toluidine | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2077-99-8 | |
| InChi Code: | InChI=1/C10H10F3N3O4/c1-2-3-14-9-7(15(17)18)4-6(10(11,12)13)5-8(9)16(19)20/h4-5,14H,2-3H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 1.99 |
Eq1: Best externally predictive model (Validation set) |
| 2.18 |
Eq2: Full model, including all data (Training set) |
| 3.26 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.22 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.13 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.13 |
Tab2-12: logSw and aromaticity (Validation set) |