Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna
Expression of acute toxicity is analyzed at the level of electron-dynamics. Real predictivity of acute toxicity of 252 diverse organic chemicals is tested. Total energy and HOMO energy proposed as best simulators of acute toxicity. Electron-correlation energy found to be a good predictor of acute toxicity. Advanced semi-empirical method PM7 observed to be highly reliable.
quantitative structureactivity relationships aquatic toxicology computational toxicology environmental toxicology organic contaminants