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: | 299 | |
|---|---|---|
| Name: | trans-Mevinphos | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 338-45-4 | |
| InChi Code: | InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5- |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.16 |
Eq1: Best externally predictive model (Validation set) |
| 1.3 |
Eq2: Full model, including all data (Training set) |
| 1.55 |
Tab2-9: Correlation with logKow (Validation set) |
| 0.47 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.29 |
Tab2-11: logKow and aromaticity (Validation set) |
| 0.34 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7042481 | US EPA CompTox Dashboard |