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: | 642 | |
|---|---|---|
| Name: | Chlorimuron ethyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | 90982-32-4 | |
| InChi Code: | InChI=1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/f/h19-20H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 2.44 |
Eq1: Best externally predictive model (Training set) |
| 2.61 |
Eq2: Full model, including all data (Training set) |
| 2.36 |
Tab2-9: Correlation with logKow (Training set) |
| 2.08 |
Tab2-10: Correlation with logSw (Training set) |
| 2.39 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.12 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0023955 | US EPA CompTox Dashboard |