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: | 535 | |
|---|---|---|
| Name: | 3-(3-Chloro-4-methylphenyl)-1-methylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 22175-22-0 | |
| InChi Code: | InChI=1/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)/f/h11-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.1 |
experimental value |
| 2.11 |
Eq1: Best externally predictive model (Validation set) |
| 2.2 |
Eq2: Full model, including all data (Training set) |
| 2.42 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.45 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.47 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.48 |
Tab2-12: logSw and aromaticity (Validation set) |