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: | 507 | |
|---|---|---|
| Name: | 3-Trifluoromethylphenylurea | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 13114-87-9 | |
| InChi Code: | InChI=1/C8H7F3N2O/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)/f/h13H,12H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.46 |
Eq1: Best externally predictive model (Validation set) |
| 1.65 |
Eq2: Full model, including all data (Training set) |
| 2.24 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.32 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.27 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.34 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0065355 | US EPA CompTox Dashboard |