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: | 499 | |
|---|---|---|
| Name: | Toxaphene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 8001-35-2 | |
| InChi Code: | InChI=1/C10H8Cl8/c1-4-7(2-11,3-12)9(16)6(14)5(13)8(4,15)10(9,17)18/h5-6H,1-3H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 4.79 |
Eq1: Best externally predictive model (Validation set) |
| 4.77 |
Eq2: Full model, including all data (Training set) |
| 4.38 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.92 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.95 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.62 |
Tab2-12: logSw and aromaticity (Validation set) |