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: | 149 | |
|---|---|---|
| Name: | Amino-4-nitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 100-01-6 | |
| InChi Code: | InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.9 |
experimental value |
| 1.68 |
Eq1: Best externally predictive model (Validation set) |
| 1.81 |
Eq2: Full model, including all data (Training set) |
| 1.67 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.2 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.87 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.33 |
Tab2-12: logSw and aromaticity (Validation set) |