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: | 11 | |
|---|---|---|
| Name: | Parathion(=ethyl parathion) | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 56-38-2 | |
| InChi Code: | InChI=1/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.2 |
experimental value |
| 2.79 |
Eq1: Best externally predictive model (Validation set) |
| 2.9 |
Eq2: Full model, including all data (Training set) |
| 3.18 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.21 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.08 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.13 |
Tab2-12: logSw and aromaticity (Validation set) |