PREDICCIÓN DE TOXICIDAD ACUÁTICA MEDIANTE QSAR TOOLBOX: UN ENFOQUE IN SILICO PARA LA EVALUACIÓN DE RIESGOS QUÍMICOS EN LA FRACTURACIÓN HIDRÁULICA

PREDICTION OF AQUATIC TOXICITY USING QSAR TOOLBOX: AN IN SILICO APPROACH FOR CHEMICAL HAZARD ASSESSMENT IN HYDRAULIC FRACTURE. In general, the effects of contaminants from the oil industry, related to the hydraulic fracturing technique and its consequences on ecosystems, were evaluated by alternative methods, such as the use of the QSAR methodology. This method implements the quantitative structure-activity relationship to determine the toxicity of chemicals and predict their endpoints in biological systems, such as the mean lethal concentration (LC50). To determine the toxicity of different groups of chemical compounds used in hydraulic fracturing, tests were carried out using three aquatic species: Pimephales promelas, Oncorhynchus mykiss and Oreochromis niloticus. The results show that QSAR toolbox can predict aquatic toxicity, using the log Kow hydrophobicity descriptor and through this it’s observed that, in the three aquatic species, aldrin exhibits a high degree of toxicity compared to the other chemicals. In this sense, the QSAR models developed could be used to anticipate toxicity profiles and evaluate the chemical hazard of the studied substances.