Table 3.
Binding energy results of the 7 PAHs using AutoDock Vina; toxic equivalent factors (TEF); and carcinogenic classifications based on the EPA.
| Ligand | PubChem ID | Binding Energy (kcal/mol) | TEF | Carcinogenic Classification |
|---|---|---|---|---|
| IP | 9131 | −10 | 0.1 | Probable human carcinogen |
| DahA | 5889 | −9.2 | 1 | Probable human carcinogen |
| BkF | 9158 | −8.9 | 0.1 | Probable human carcinogen |
| BaP | 2336 | −8.9 | 1 | Probable human carcinogen |
| BbF | 9153 | −8.8 | 0.1 | Probable human carcinogen |
| Chrysene | 9171 | −8.2 | 0.01 | Probable human carcinogen |
| BaA | 5954 | −8.1 | 0.1 | Probable human carcinogen |