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: | 630 | |
|---|---|---|
| Name: | Flutriafol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 76674-21-0 | |
| InChi Code: | InChI=1/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.9 |
experimental value |
| 2.78 |
Eq1: Best externally predictive model (Validation set) |
| 2.88 |
Eq2: Full model, including all data (Training set) |
| 2.23 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.62 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.49 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.79 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8040727 | US EPA CompTox Dashboard |