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: | 332 | |
|---|---|---|
| Name: | Pentachlorobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 608-93-5 | |
| InChi Code: | InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.4 |
experimental value |
| 3.47 |
Eq1: Best externally predictive model (Validation set) |
| 3.51 |
Eq2: Full model, including all data (Training set) |
| 4.01 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.83 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.03 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.84 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7024247 | US EPA CompTox Dashboard |