engleski

In silico Prediction of Toxic Profile of Antimicrobial Sulfonamides Relevant to Ecotoxicity

In recent years pharmaceuticals have been detected in diverse environments, including groundwater, river water and municipal wastewater. Antimicrobial sulfonamides are regarded as emerging contaminants that are introduced into the environment because they are widely used in human and in veterinary medicine and as feed additives to promote growth in concentrated animal feeding operations. They are found as water pharmaceutical contaminants due to high mobility, lack of strong sediment properties and slow degradation process. Different antimicrobial agents including sulfonamides have been analyzed as water pharmaceutical contaminants in samples collected along the rivers in Croatia and sulfamethoxazole, sulfapyridine, sulfadiazine and sulfamethazine have been detected. The aim of this study was to predict a toxic potential of the most used sulfonamides (n = 15) and their impact on the environment and health. ADMET-related descriptors (ADMET Predictor 8.1, SimulationsPlus, USA) relevant to environmental toxicity were computed using four models: the fathead minnow acute toxicity model based on lethal effects on Pimephales promelas (Minnow LC50, TOX FHM), the concentration needed to inhibit 50% growth in the protozoan species Tetrahymena pyriformis (Th pyr pIGC50), the lethal concentration that results in the death of 50% of Daphnia magna (water fleas) (Daphnia LC50, TOX DM) and bioconcentration factor (BCF). The results of this study revealed that investigated sulfonamides are non-biodegradable molecules. The highest score for BCF has been computed for sulfachloropyridazine and the least for sulfadiazine (BCF 8.354 and 4.188, respectively). Sulfamethisole has been predicted as the most toxic against fathead minnow (TOX FHM 311.556 mg/L) and Daphnia magna (TOX DM 0.180 mg/L). Contrary, sulfomonomethoxine and sulfamethasine have been predicted with the TOX FHM 1731.641 mg/L and TOX DM 49.005 mg/L, respectively. Sulfadoxine has been predicted as the most and sulfachloropyridazine as the least effective inhibitor of Tetrahymena pyriformis growth (Th pyr pIGC50 0.295 and 0.990 mmol/L, respectively).

sulfonamides ; water pharmaceutical contaminants ; ecotoxicological risk ; ADMET descriptors ; in silico study

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