With the continuous development of society and the escalating human demands

the issue of environmental toxic pollution (including organic pollutants such as antibiotics

pharmaceuticals

and mycotoxins) has become increasingly prominent

posing significant challenges to public health and economic development. It is a crucial concern in the construction of a "Healthy China". Cold atmospheric plasma (CAP)

as an emerging non-thermal treatment technology

offers a new avenue for environmental toxin removal. CAP efficiently

environmentally

and non-selectively interacts with environmental toxins by generating a plethora of reactive species

demonstrating promising degradation effects. However

the underlying mechanisms of the interactions between various reactive species in CAP and environmental toxins remain elusive

hindering the further development and industrial application of plasma technology. This paper focuses on reactive oxygen species (ROS)

which play a pivotal role in the process of environmental toxin treatment using CAP. Based on reactive molecular dynamics simulations

this paper explores and summarizes the interactions between ROS and key active (toxic) sites of various toxins at the atomic level. By simulating the interactions of four ROS (oxygen atoms

hydroxyl radicals

hydrogen peroxide

and ozone) with tetracycline antibiotics

cephalosporin antibiotics

carbamazepine drugs

as well as emetic toxin and aflatoxin B1

the mechanisms through which ROS disrupt key active sites via dehydrogenation

addition reactions

oxidation reactions

bond-breaking reactions

and ring-opening reactions are revealed. The simulation results are validated by experimental data

further analyzing the degradation patterns of various active sites and the resulting products. The common reactions and general rules that may occur in the degradation of environmental toxins induced by CAP are expounded in this paper

which makes it possible to predict the degradation processes and degradation products of the interactions of CAP and other similar environmental toxins

providing a theoretical basis for the degradation of environmental toxins by CAP

thus the industrial development of degradation of environmental toxins by CAP can be effectively promoted.