In silico soil degradation and ecotoxicity analysis of veterinary pharmaceuticals on terrestrial species: first report.

Abstract

With the aim of persistence property analysis and ecotoxicological impact of veterinary pharmaceuticals on different terrestrial species, different classes of veterinary pharmaceuticals (n = 37) with soil degradation property (DT₅₀) were gathered and subjected to QSAR and q-RASAR model development. The models were developed from 2D descriptors under organization for economic cooperation and development guidelines with the application of multiple linear regressions along with genetic algorithm. All developed QSAR and q-RASAR were statistically significant (Internal = R²_adj: 0.721-0.861, Q²_LOO: 0.609-0.757, and external = Q²F_n = 0.597-0.933, MAE_ext = 0.174-0.260). Further, the leverage approach of applicability domain assured the model's reliability. The veterinary pharmaceuticals with no experimental values were classified based on their persistence level. Further, the terrestrial toxicity analysis of persistent veterinary pharmaceuticals was done using toxicity prediction by computer assisted technology and in-house built quantitative structure toxicity relationship models to prioritize the toxic and persistent veterinary pharmaceuticals. This study will be helpful in estimation of persistence and toxicity of existing and upcoming veterinary pharmaceuticals.