Application of machine learning models to improve the prediction of pesticide photodegradation in water by ZnO-based photocatalysts

Abstract

Pesticide pollution has been posing a significant risk to human and ecosystems, and photocatalysis is widely applied for the degradation of pesticides. Machine learning (ML) emerges as a powerful method for modeling complex water treatment processes. For the first time, this study developed novel ML models that improved the estimation of the photocatalytic degradation of various pesticides using ZnO-based photocatalysts. The input parameters encompassed the source of light, mass proportion of dopants to Zn, initial pesticide concentration (C0), pH of the solution, catalyst dosage and irradiation time. Additionally, physicochemical properties such as the molecular weight of the dopants and pesticides, as well as the water solubility of both dopants and pesticides, were considered. Notably, the numerical data were extracted from the literature via relevant tables (directly) or graphs (indirectly) using the web-based tool WebPlotDigitizer. Four ML models including multi-layer perceptron artificial neural network (MLP-ANN), particle swarm optimization-adaptive neuro fuzzy inference system (PSO-ANFIS), radial basis function (RBF), and coupled simulated annealing-least squares support vector machine (CSA-LSSVM) were developed. In comparison, RBF showed the best accuracy of modeling among all models, with the highest determination coefficient (R2) of 0.978 and average absolute relative deviation (AARD) of 4.80%. RBF model was effective in estimating the photocatalytic degradation of pesticides except for 2-chlorophenol, triclopyr and lambda-cyhalothrin, where CSA-LSSVM model demonstrated superior performance. Dichlorvos was completely degraded by ZnO photocatalyst under visible light. The sensitivity analysis by relevancy factor exhibited that light irradiation time and initial pesticide concentration were the most important parameters influencing photocatalytic degradation of pesticides positively and negatively, respectively. The new ML models provide a powerful tool for predicting pesticide degradation in wastewater treatment, which will reduce photochemical experiments and promote sustainable development.