Degradation and mineralization of atrazine by ozonation: A toxicological prediction by QSAR toolbox

Abstract

This work aims to investigate the atrazine (ATZ) mitigation by an advanced oxidative process. Atrazine is one an effective herbicide which has been detected in water sources, causing contamination problems. To address the persistent issue of contamination, ATZ degradation and mineralization were studied by ozonation. In addition, the eco-toxicity of the possible degradation byproducts was also evaluated by the Quantitative Structure-Activity Relationship (QSAR) OECD toolbox. To evaluate the influence and predict the optimum conditions of the ozonation process and the reaction time on the degradation of ATZ, as well as, the percentage of mineralization, an experimental design was performed based on factorial design 23 methodology with center-point analysis. Total organic carbon (TOC) analyses and High-Performance Liquid Chromatography (HPLC) were employed to evaluate the efficiency of ATZ mitigation. The optimal conditions were achieved at an ozone flow rate of 0.4 mL/min, oxidation time = 30 min, and pH=8 where 100 % of ATZ was degraded and the highest percentage of mineralization was obtained (25.61 %). The potential toxicity of the residual concentration of ATZ was obtained by comparing with the values predicted by the QSAR tool, by comparing the outcomes. It was possible to come to the conclusion that the approach had positive implications for environmental safety. The values obtained are below the values considered toxic in aquatic environments, in almost all experiments. Low-concentration byproduct formation suggests that the degradation routes lead to low-hazardous concentrations of compounds for the environment. This implies the ozone treatment strategy might offer a long-term remedy for the ATZ.