Table 4.
Comparison of Calculated Khydration Values, Cytotoxicity Index (CTI) Values, and Genotoxicity Index (GTI) Values of HALs
| SPARCa Khydration |
CTI (±SE)b | GTI (±SE)c | ||
|---|---|---|---|---|
| Mono-HALs | CAL | 17.8 | 279.0 ± 7.0 | 7.20 ± 0.42 |
| and di-HALs | BAL | 11.0 | 64.6 ± 3.5 | 2.68 ± 0.11 |
| IAL | 4.37 | 170.4 ± 7.3 | 0.96 ± 0.03 | |
| DCAL | 1.95 × 103 | 35.7 ± 0.8 | 1.26 ± 0.03 | |
| DBAL | 1.58 × 103 | 207.5 ± 2.1 | 9.11 ± 0.60 | |
| BCAL | 1.70 × 103 | 207.4 ± 11.0 | 1.61 ± 0.21 | |
| tri-HALs | TCAL | 3.24 × 104 | 0.94 ± 0.03 | NSd |
| TBAL | 1.15 × 104 | 279.8 ± 4.8 | 3.00 ± 0.03 | |
| BDCAL | 4.37 × 104 | 51.1 ± 4.3 | 2.24 ± 0.05 | |
| DBCAL | 2.00 × 104 | 200.2 ± 1.4 | 6.99 ± 0.28 |
SPARC (SPARC Performs Automated Reasoning in Chemistry) models are mechanistic perturbation models developed by the U.S. EPA to calculate chemical reactivity and physical processes for compounds from molecular structure.100,101
The Cytotoxicity index (CTI) value was calculated from the individual LC50 values generated from the bootstrap analyses. The mean CTI was calculated as the (LC50)−1(103).
The Genotoxicity index (GTI) value was calculated from the individual 50%TDNA values generated from the bootstrap analyses. The mean GTI was calculated as the (50%TDNA)−1(103). A Pearson correlation analysis demonstrated that no significant correlation exists among the hydration constants and the CTI or the GTI.
NS = not significantly different from the negative control.