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: | 255 | |
|---|---|---|
| Name: | Dicrotophos(cis) | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 141-66-2 | |
| InChi Code: | InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+ |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.36 |
Eq1: Best externally predictive model (Validation set) |
| 1.5 |
Eq2: Full model, including all data (Training set) |
| 0.81 |
Tab2-9: Correlation with logKow (Validation set) |
| 0.47 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.59 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.34 |
Tab2-12: logSw and aromaticity (Validation set) |