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: | 371 | |
|---|---|---|
| Name: | 2,3,4,5-Tetrachloronitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 879-39-0 | |
| InChi Code: | InChI=1/C6HCl4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.2 |
experimental value |
| 2.95 |
Eq1: Best externally predictive model (Validation set) |
| 3.06 |
Eq2: Full model, including all data (Training set) |
| 3.4 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.31 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.39 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.3 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5026097 | US EPA CompTox Dashboard |