Table 1 Structural and electronic configuration parameters of the chrysene homologues and the potential toxicity predicted by directional reactivity factor (DRF).
Compounds | HOMO (eV) | LUMO (eV) | HOMO–LUMO energy gap (eV) | Dipole moment magnitude (102 Debye) | Fukui value | Carbon atoms with the largest Fukui value | Location of carbon* to AhR | Directional reactivity factor (DRF) |
|---|---|---|---|---|---|---|---|---|
F+ | ||||||||
Chrysene | − 5.75 | − 1.51 | 4.24 | 0.03 | 0.068 | 7C, 12C | P | − 0.02 |
Benzo[a]chrysene | − 5.73 | − 1.50 | 4.24 | 3.30 | 0.062 | 10C | B | − 2.98 |
Benzo[b]chrysene | − 5.43 | − 1.94 | 3.49 | 1.89 | 0.056 | 8C | F | 1.60 |
Benzo[c]chrysene | − 5.77 | − 1.59 | 4.18 | 10.10 | 0.060 | 10C | F | 9.75 |
Dibenzo[b,def]chrysene | − 5.11 | − 2.22 | 2.89 | 0.03 | 0.062 | 10C, 18C | B | − 0.02 |
Dibenzo[def,p]chrysene | − 5.36 | − 1.97 | 3.39 | 3.43 | 0.059 | 10C | B | − 3.57 |
1-methylchrysene | − 5.69 | − 1.49 | 4.20 | 39.58 | 0.069 | 7C | F | 6.79 |
2-methylchrysene | − 5.68 | − 1.47 | 4.21 | 61.40 | 0.067 | 7C | F | 27.97 |
3-methylchrysene | − 5.67 | − 1.44 | 4.23 | 57.52 | 0.067 | 7C | F | 13.66 |
1-hydroxychrysene | − 5.56 | − 1.43 | 4.14 | 131.50 | 0.070 | 7C | B | − 33.19 |
2-hydroxychrysene | − 5.66 | − 1.49 | 4.17 | 145.70 | 0.069 | 7C | B | − 51.44 |
3-hydroxychrysene | − 5.62 | − 1.48 | 4.14 | 94.04 | 0.059 | 12C | B | − 58.75 |
