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: | 20 | |
|---|---|---|
| Name: | p-(Phenylazo)aniline | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 60-09-3 | |
| InChi Code: | InChI=1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.8 |
experimental value |
| 3.26 |
Eq1: Best externally predictive model (Validation set) |
| 3.31 |
Eq2: Full model, including all data (Training set) |
| 2.92 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.95 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.16 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.13 |
Tab2-12: logSw and aromaticity (Validation set) |