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: | 14 | |
|---|---|---|
| Name: | Benzo[a]anthracene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 56-55-3 | |
| InChi Code: | InChI=1/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.4 |
experimental value |
| 5.23 |
Eq1: Best externally predictive model (Validation set) |
| 5.14 |
Eq2: Full model, including all data (Training set) |
| 4.39 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.9 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.75 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.12 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023902 | US EPA CompTox Dashboard |