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: | 554 | |
|---|---|---|
| Name: | 3-(3-Methoxyphenyl)-1,1-dimethylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 28170-54-9 | |
| InChi Code: | InChI=1/C10H14N2O2/c1-12(2)10(13)11-8-5-4-6-9(7-8)14-3/h4-7H,1-3H3,(H,11,13)/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.82 |
Eq1: Best externally predictive model (Validation set) |
| 1.91 |
Eq2: Full model, including all data (Training set) |
| 1.48 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.02 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.56 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.06 |
Tab2-12: logSw and aromaticity (Validation set) |