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: | 285 | |
|---|---|---|
| Name: | Phorate | |
| Description: | ||
| Labels: | Training | |
| CAS: | 298-02-2 | |
| InChi Code: | InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.1 |
experimental value |
| 2.89 |
Eq1: Best externally predictive model (Training set) |
| 2.93 |
Eq2: Full model, including all data (Training set) |
| 3.01 |
Tab2-9: Correlation with logKow (Training set) |
| 2.84 |
Tab2-10: Correlation with logSw (Training set) |
| 2.64 |
Tab2-11: logKow and aromaticity (Training set) |
| 2.57 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4032459 | US EPA CompTox Dashboard |