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: | 292 | |
|---|---|---|
| Name: | alpha-HCH | |
| Description: | ||
| Labels: | Training | |
| CAS: | 319-84-6 | |
| InChi Code: | InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.3 |
experimental value |
| 3.61 |
Eq1: Best externally predictive model (Training set) |
| 3.62 |
Eq2: Full model, including all data (Training set) |
| 3.16 |
Tab2-9: Correlation with logKow (Training set) |
| 3.29 |
Tab2-10: Correlation with logSw (Training set) |
| 2.78 |
Tab2-11: logKow and aromaticity (Training set) |
| 3 |
Tab2-12: logSw and aromaticity (Training set) |