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: | 215 | |
|---|---|---|
| Name: | 2,3,5,6-Tetrachloronitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 117-18-0 | |
| InChi Code: | InChI=1/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 2.94 |
Eq1: Best externally predictive model (Validation set) |
| 3.05 |
Eq2: Full model, including all data (Training set) |
| 3.22 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.6 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.58 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0026098 | US EPA CompTox Dashboard |