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: | 459 | |
|---|---|---|
| Name: | Clopidol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2971-90-6 | |
| InChi Code: | InChI=1/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,11)/f/h10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.8 |
experimental value |
| 2.25 |
Eq1: Best externally predictive model (Validation set) |
| 2.35 |
Eq2: Full model, including all data (Training set) |
| 2.49 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.23 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.6 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.27 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8041793 | US EPA CompTox Dashboard |