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: | 330 | |
|---|---|---|
| Name: | Methyl-urea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 598-50-5 | |
| InChi Code: | InChI=1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)/f/h4H,3H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 0.08 |
Eq1: Best externally predictive model (Validation set) |
| 0.24 |
Eq2: Full model, including all data (Training set) |
| -0.05 |
Tab2-9: Correlation with logKow (Validation set) |
| 0.47 |
Tab2-10: Correlation with logSw (Validation set) |
| -0.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.34 |
Tab2-12: logSw and aromaticity (Validation set) |