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: | 270 | |
|---|---|---|
| Name: | Benzo[e]pyrene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 192-97-2 | |
| InChi Code: | InChI=1/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 5.7 |
Eq1: Best externally predictive model (Validation set) |
| 5.6 |
Eq2: Full model, including all data (Training set) |
| 4.79 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.99 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.12 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.21 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3023764 | US EPA CompTox Dashboard |