First report on ecotoxicological QSTR and i-QSTR modeling for the prediction of acute ecotoxicity of diverse organic chemicals against three protozoan species

Abstract

The recent years have witnessed an upsurge of interest to assess the toxicity of organic chemicals exhibiting harmful impacts on the environment. In this investigation, we have developed regression-based quantitative structure-toxicity relationship (QSTR) models against three protozoan species (Entosiphon sulcantum, Uronema parduczi, and Chilomonas paramecium) using three sets of descriptor combinations such as ETA indices only, non-ETA descriptors only, and both ETA and non-ETA descriptors to examine the key structural features that determine the toxic properties of protozoa. The interspecies QSTR models (i-QSTRs) were also generated for efficient data gap-filling of toxicity databases. The statistical results of the validated models in terms of both internal and external validation metrics suggested that the models are statistically reliable and robust. Additionally, using these validated models, we screened the DrugBank database containing 11,300 pharmaceuticals for assessing the ecotoxicological properties. The features appearing in the models suggested that non-polar characteristics, electronegativity, hydrogen bonding, π–π, and hydrophobic interactions are responsible for chemical toxicity toward protozoan. The validated models may be utilized for the development of eco-friendly drugs & chemicals, data gap-filling of toxicity databases for regulatory purposes and research, as well as to decrease the use of toxic and hazardous chemicals in the environment.