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: | 628 | |
|---|---|---|
| Name: | Metsulfuron methyl | |
| Description: | Metasulfron methyl | |
| Labels: | Validation | |
| CAS: | 74223-64-6 | |
| InChi Code: | InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 1.87 |
Eq1: Best externally predictive model (Validation set) |
| 2.11 |
Eq2: Full model, including all data (Training set) |
| 2.17 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.59 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.65 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6023864 | US EPA CompTox Dashboard |