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: | 466 | |
|---|---|---|
| Name: | Pipron | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3478-94-2 | |
| InChi Code: | InChI=1/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 3.54 |
Eq1: Best externally predictive model (Validation set) |
| 3.55 |
Eq2: Full model, including all data (Training set) |
| 3.48 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.06 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.31 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.96 |
Tab2-12: logSw and aromaticity (Validation set) |