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: | 577 | |
|---|---|---|
| Name: | 3-(3,5-Dimethylphenyl)-1,1-dimethylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 36627-56-2 | |
| InChi Code: | InChI=1/C11H16N2O/c1-8-5-9(2)7-10(6-8)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 2.07 |
Eq1: Best externally predictive model (Validation set) |
| 2.12 |
Eq2: Full model, including all data (Training set) |
| 1.99 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.09 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.03 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.13 |
Tab2-12: logSw and aromaticity (Validation set) |