A Unified Linear Free Energy Relationship for Abiotic Reduction Rate of Nitroaromatics and Hydroquinones Using Quantum Chemically Estimated Energies.

Kevin P HickeyDominic M Di ToroHerbert E AllenRichard F CarbonaroPei C Chiu

Published in: Environmental toxicology and chemistry (2020)

Determining the fate of nitroaromatic compounds (NACs) in the environment requires the use of predictive models for compounds and conditions for which experimental data are insufficient. Previous studies have developed linear free energy relationships (LFERs) that relate the thermodynamic energy of NAC reduction to its corresponding rate constant. We present a comprehensive LFER that incorporates both the reduction and oxidation half-reactions through quantum chemically calculated energies. Environ Toxicol Chem 2020;39:2389-2395. © 2020 SETAC.

Keyphrases

molecular dynamics
density functional theory
transcription factor
electronic health record
big data
machine learning
nitric oxide
neural network
data analysis
case control