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: | 45 | |
|---|---|---|
| Name: | Endrin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 72-20-8 | |
| InChi Code: | InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.1 |
experimental value |
| 4.67 |
Eq1: Best externally predictive model (Validation set) |
| 4.67 |
Eq2: Full model, including all data (Training set) |
| 4.03 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.11 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.62 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.8 |
Tab2-12: logSw and aromaticity (Validation set) |