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: | 461 | |
|---|---|---|
| Name: | Metobromuron | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3060-89-7 | |
| InChi Code: | InChI=1/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.1 |
experimental value |
| 1.94 |
Eq1: Best externally predictive model (Validation set) |
| 2.06 |
Eq2: Full model, including all data (Training set) |
| 2.28 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.39 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.31 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.41 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6042157 | US EPA CompTox Dashboard |