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: | 301 | |
|---|---|---|
| Name: | 3-Trifluoromethylacetanilide | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 351-36-0 | |
| InChi Code: | InChI=1/C9H8F3NO/c1-6(14)13-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3,(H,13,14)/f/h13H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.8 |
experimental value |
| 1.72 |
Eq1: Best externally predictive model (Validation set) |
| 1.87 |
Eq2: Full model, including all data (Training set) |
| 2.39 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.44 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.42 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.45 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID60188595 | US EPA CompTox Dashboard |