Table 2 Comparison of the directional reactivity (DR) model with other predictive models and experimental potential toxicity data.
Chemical | In vitro bioassay | QSARa | Docking modelb | Directional reactivity factor (DRF) | |||
|---|---|---|---|---|---|---|---|
H4IIE-luc EC50 | Daphnia magna EC50 | Free energy (kcal mol−1) | Binding distance to LBD (Ǻ) | ||||
(μM) | (μM) | Total | H285c | F318d | |||
2-methylchrysene | 6.6 × 10−1 | 7.4 × 10−1 | − 7.1 | 6.3 | 3.0 | 3.3 | 28.0 |
3-methylchrysene | 11 × 10−1 | 7.4 × 10−1 | − 10.5 | 6.3 | 3.0 | 3.4 | 13.7 |
Benzo[c]chrysene | 13 × 10−1 | 5.4 × 10−1 | − 8.0 | 7.4 | 3.6 | 3.8 | 9.8 |
1-methylchrysene | 19 × 10−1 | 7.4 × 10−1 | − 9.8 | 6.6 | 3.1 | 3.4 | 6.8 |
Benzo[b]chrysene | 28 × 10−1 | 5.4 × 10−1 | − 6.6 | 22.8 | 9.1 | 13.8 | 1.6 |
Chrysene | 72 × 10−1 | 9.1 × 10−1 | − 9.7 | 6.6 | 3.2 | 3.4 | − 0.02 |
Dibenzo[b,def]chrysene | 140 × 10−1 | 4.2 × 10−1 | − 6.1 | 23.2 | 9.2 | 14.0 | − 0.02 |
Benzo[a]chrysene | 200 × 10−1 | 5.4 × 10−1 | − 5.6 | 25.1 | 10.6 | 14.5 | − 3.0 |
Dibenzo[def,p]chrysene | 760 × 10−1 | 4.2 × 10−1 | − 7.8 | 33.0 | 18.4 | 14.6 | − 3.6 |
2-hydroxychrysene | 590 × 10−1 | 32 × 10−1 | − 8.0 | 31.9 | 17.7 | 14.2 | − 51.4 |
1-hydroxychrysene | 870 × 10−1 | 32 × 10−1 | − 8.9 | 32.3 | 17.7 | 14.6 | − 33.2 |
3-hydroxychrysene | 1400 × 10−1 | 32 × 10−1 | − 8.1 | 6.7 | 2.9 | 3.8 | − 58.8 |
