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: | 377 | |
|---|---|---|
| Name: | Fonofos | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 944-22-9 | |
| InChi Code: | InChI=1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.3 |
experimental value |
| 3.48 |
Eq1: Best externally predictive model (Validation set) |
| 3.48 |
Eq2: Full model, including all data (Training set) |
| 3.25 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.12 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.22 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.1 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2024113 | US EPA CompTox Dashboard |