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: | 140 | |
|---|---|---|
| Name: | Amino-3-nitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 99-09-2 | |
| InChi Code: | InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.68 |
Eq1: Best externally predictive model (Validation set) |
| 1.82 |
Eq2: Full model, including all data (Training set) |
| 1.66 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.08 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.86 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.22 |
Tab2-12: logSw and aromaticity (Validation set) |