Electrochemical degradation of levofloxacin, nimesulide, and sulfamethoxazole in aqueous medium: in silico studies on reaction mechanisms and ecotoxicity

• Grant number: 25/01819-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2025
• End date: March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Kathia Maria Honorio
• Grantee: Micael Mantovani Baruch
• Host Institution: Escola de Artes, Ciências e Humanidades (EACH). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 22/12895-1 - Advanced processes for the degradation of emerging pollutants: catalytic materials, electroanalytical sensors and scientific dissemination, AP.TEM

Abstract

The presence of emerging pollutants in aquatic environments is a critical challenge to sustainability and public health. Substances such as levofloxacin, sulfamethoxazole, and nimesulide are widely used in medicine and exhibit high environmental persistence due to their low metabolization rates. These compounds can contribute to bacterial resistance development and negatively impact aquatic ecosystems. This project aims to conduct a computational study of the degradation pathways of these pollutants using quantum chemistry methods, with an emphasis on Density Functional Theory (DFT). The proposed approach involves molecular geometry optimization, calculation of frontier molecular orbitals (HOMO-LUMO), determination of Fukui indices, and evaluation of bond dissociation energy by using Gaussian 16 software. Based on the obtained findings, degradation pathways will be proposed for each molecule under study. Additionally, the degradation products generated will be analyzed for their ecotoxicological potential using QSAR (Quantitative Structure-Activity Relationship) models from the ECOSAR and TEST softwares. Therefore, this study will contribute to understanding the degradation mechanisms of emerging pollutants, providing insights that may aid in developing more efficient strategies for their removal in wastewater treatment systems, for example.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

BIMBI JUNIOR, FAUSTO E.; JUNIOR, OSWALDO C.; SOUTO, ROBSON S.; ENCIDE, JOAO PEDRO P.; BARUCH, MICAEL M.; FELIPE, MARIA C. V.; FERNANDES, LARISSA; ARAUJO, ISABELA F.; FERNANDES, CARLOS H. M.; OLIVEIRA, IGOR G. S.; et al. In-situ electrogeneration of H₂O₂ and hydroxyl radical applied for venlafaxine degradation: A novel strategy using FeSe2-modified carbon gas diffusion electrode. CHEMICAL ENGINEERING JOURNAL, v. 517, p. 18-pg., 2025-08-01. (22/04053-0, 25/01819-0, 18/22022-0, 22/12895-1, 23/06558-5, 18/22210-0, 19/06650-3, 24/11170-9, 18/22211-7)