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: | 558 | |
|---|---|---|
| Name: | 3-Chloro-4-bromonitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 29682-39-1 | |
| InChi Code: | InChI=1/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 2.49 |
Eq1: Best externally predictive model (Validation set) |
| 2.64 |
Eq2: Full model, including all data (Training set) |
| 2.78 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.07 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.87 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.13 |
Tab2-12: logSw and aromaticity (Validation set) |