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: | 373 | |
|---|---|---|
| Name: | 3-Phenyl-1-cyclohexylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 886-59-9 | |
| InChi Code: | InChI=1/C13H18N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,15,16)/f/h14-15H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.1 |
experimental value |
| 2.45 |
Eq1: Best externally predictive model (Validation set) |
| 2.48 |
Eq2: Full model, including all data (Training set) |
| 2.75 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.58 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.69 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.54 |
Tab2-12: logSw and aromaticity (Validation set) |