Simplified toxicity assessment in pharmaceutical and pesticide mixtures: Leveraging interpretable structural parameters

Abstract

The potential toxicity arising from antibiotics and pesticides poses a significant risk to the preservation of groundwater. This study investigates the effects of binary mixtures of pharmaceuticals and pesticides by assessing their log EC50, log EC30, and log EC10 values in relation to Vibrio fischeri bacteria. Based on a comprehensive dataset of 459 observations, this work identifies suitable simple descriptors. Rigorous statistical analysis confirms the models’ reliability, accuracy, precision, and favorable goodness-of-fit. Notably, the ratios of coefficient of determination (R2) for the novel models compared to the best comparative models exceed 1.0: 0.8618/0.8085 for log EC50, 0.8856/0.8422 for log EC30, and 0.8973/0.8556 for log EC10. Additionally, the ratios of root mean square error (RMSE) for the new models relative to their counterparts are all below 1.0: 0.159/0.191 for log EC50, 0.131/0.169 for log EC30, and 0.182/0.215 for log EC10.