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: | 509 | |
|---|---|---|
| Name: | 3-Phenyl-1-cyclopentylurea | |
| Description: | ||
| Labels: | Training | |
| CAS: | 13140-89-1 | |
| InChi Code: | InChI=1/C12H16N2O/c15-12(14-11-8-4-5-9-11)13-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H2,13,14,15)/f/h13-14H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.9 |
experimental value |
| 2.29 |
Eq1: Best externally predictive model (Training set) |
| 2.32 |
Eq2: Full model, including all data (Training set) |
| 2.46 |
Tab2-9: Correlation with logKow (Training set) |
| 2.49 |
Tab2-10: Correlation with logSw (Training set) |
| 2.43 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.47 |
Tab2-12: logSw and aromaticity (Training set) |