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: | 289 | |
|---|---|---|
| Name: | Aldrin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 309-00-2 | |
| InChi Code: | InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.4 |
experimental value |
| 4.75 |
Eq1: Best externally predictive model (Validation set) |
| 4.72 |
Eq2: Full model, including all data (Training set) |
| 4.83 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.76 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.37 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.41 |
Tab2-12: logSw and aromaticity (Validation set) |