Quantum chemistry can predict toxicity by modeling the electronic properties and potential energy surfaces of molecules. By understanding these properties, researchers can anticipate how molecules will interact with biological systems:
Reactivity: Quantum chemistry can predict how easily a toxicant can undergo chemical reactions, which is key to understanding its potential to cause harm. Binding Affinity: It helps estimate how strongly a toxicant binds to essential biological targets, influencing its toxic potential. Metabolic Pathways: Predicts how a toxicant might be metabolized in the body, including the formation of potentially harmful metabolites.
