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: | 23 | |
|---|---|---|
| Name: | Dimethoate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 60-51-5 | |
| InChi Code: | InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.1 |
experimental value |
| 1.6 |
Eq1: Best externally predictive model (Validation set) |
| 1.74 |
Eq2: Full model, including all data (Training set) |
| 1.29 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.35 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.05 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.18 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7020479 | US EPA CompTox Dashboard |