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: | 281 | |
|---|---|---|
| Name: | Benzo[a]fluorene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 238-84-6 | |
| InChi Code: | InChI=1/C17H12/c1-3-7-14-12(5-1)9-10-16-15-8-4-2-6-13(15)11-17(14)16/h1-10H,11H2 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.5 |
experimental value |
| 5 |
Eq1: Best externally predictive model (Validation set) |
| 4.92 |
Eq2: Full model, including all data (Training set) |
| 4.15 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.52 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.4 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.68 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3075204 | US EPA CompTox Dashboard |