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: | 538 | |
|---|---|---|
| Name: | Pirimicarb(=Pirimor) | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 23103-98-2 | |
| InChi Code: | InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.1 |
experimental value |
| 1.77 |
Eq1: Best externally predictive model (Validation set) |
| 1.88 |
Eq2: Full model, including all data (Training set) |
| 1.86 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.89 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.86 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.89 |
Tab2-12: logSw and aromaticity (Validation set) |