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: | 530 | |
|---|---|---|
| Name: | 3-(3-Chloro-4-methoxylphenyl)-1-methylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 20782-57-4 | |
| InChi Code: | InChI=1/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13)/f/h11-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 2.04 |
Eq1: Best externally predictive model (Validation set) |
| 2.15 |
Eq2: Full model, including all data (Training set) |
| 1.9 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.09 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.95 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.13 |
Tab2-12: logSw and aromaticity (Validation set) |