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

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.