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(M/MF134) Chlorine effect on molecular descriptors of disinfection by-products. Tang, WalterSETAC, Pierotti, AngelaSETAC, ABSTRACT- Halogen atoms contained in a Disinfection By-Product (DBP) will significantly impact its molecular descriptors such as log P, lowest molecular orbital energy (LUMO), highest molecular orbital energy (HOMO), HOMO-LUMO (DE), and dipole moment, which are used in quantitative structure-activity relationship (QSAR) models. QSAR models of DBP toxicity assist regulatory agencies with the development of regulations and standards for disinfection by-products (DBPs) by identifying DBPs that pose the greatest toxicological risks, thus enabling testing resources to be prioritized. However, it is important to use descriptors that provide meaningful insight into the toxicity mechanism. Therefore, a systematic study of correlations between molecular descriptors log P, HOMO, LUMO, DE and dipole moment and the number of chlorines per a molecule has been conducted for selected chemical classes. By examining these correlations, the contribution of halogen atoms to different molecular properties is offered and validated. Key words: Chlorine, LUMO, HOMO, Disinfection By-Products |
