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: | 350 | |
|---|---|---|
| Name: | 2,3,4,5-Tetrachloroaniline | |
| Description: | ||
| Labels: | Training | |
| CAS: | 634-83-3 | |
| InChi Code: | InChI=1/C6H3Cl4N/c7-2-1-3(11)5(9)6(10)4(2)8/h1H,11H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 3.22 |
Eq1: Best externally predictive model (Training set) |
| 3.3 |
Eq2: Full model, including all data (Training set) |
| 3.65 |
Tab2-9: Correlation with logKow (Training set) |
| 3.33 |
Tab2-10: Correlation with logSw (Training set) |
| 3.69 |
Tab2-11: logKow and aromaticity (Training set) |
| 3.37 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID70212810 | US EPA CompTox Dashboard |