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: | 631 | |
|---|---|---|
| Name: | 3-(3,5-Dimethyl-4-bromophenyl)-1,1-dimethylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 78508-43-7 | |
| InChi Code: | InChI=1/C11H15BrN2O/c1-7-5-9(6-8(2)10(7)12)13-11(15)14(3)4/h5-6H,1-4H3,(H,13,15)/f/h13H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.5 |
experimental value |
| 2.37 |
Eq1: Best externally predictive model (Validation set) |
| 2.43 |
Eq2: Full model, including all data (Training set) |
| 2.62 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.81 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.6 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.79 |
Tab2-12: logSw and aromaticity (Validation set) |