Chemosphere 2021 Mar 30;278:130401. Epub 2021 Mar 30.
Instituto de Química, Universidade de Brasília, Caixa Postal 4478, 70904-970, Brasília, Brazil; Modeling of Physical and Chemical Transformations Division, Theoretical and Structural Chemistry Group, Research and Postgraduate Center, Goiás State University, 75132-903, Anápolis, Brazil. Electronic address:
Pesticides are chemical compounds widely used to combat pests in crops, and they thus play a key role in agricultural production. However, due to their persistence in aquatic environments, even at low concentrations, their use has been considered an environmental problem and caused concern regarding the adverse effects on human health. This paper reports, for the first time, the mechanisms, kinetics, and an evaluation of the toxicity of picloram degradation initiated by OH radicals in the aqueous environment using quantum chemistry and computational toxicology calculations. Read More