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: | 364 | |
|---|---|---|
| Name: | 3-Fluorophenylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 770-19-4 | |
| InChi Code: | InChI=1/C7H7FN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 1.21 |
Eq1: Best externally predictive model (Validation set) |
| 1.37 |
Eq2: Full model, including all data (Training set) |
| 1.61 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.71 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.77 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.83 |
Tab2-12: logSw and aromaticity (Validation set) |