Virtual screening for environmental pollutants: structure-activity relationships applied to a database of industrial...

The current risk paradigm calls for individual consideration and evaluation of each separate environmental pollutant, but this does not reflect accurately the cumulative impact of anthropogenic chemicals. In the present study, previously validated structure-activity relationships were used to estimate simultaneously the baseline toxicity and atmospheric persistence of approximately 50,000 compounds. The results from this virtual screening indicate fairly stable statistical distributions among small anthropogenic compounds. The baseline toxicity was not changed much by halogen substitution, but a distinct increase seemed to occur in the environmental persistence with increased halogenation. The ratio of the atmospheric half-lives to the median lethal concentrations provides a continuous scale with which to rank and summarize the incremental environmental impacts in a mixture-exposure situation. Halogenated compounds as a group obtained a high ranking in this data set, with well-known pollutants at the very top: DDT metabolites and derivatives, polychlorinated biphenyls, diphenyl ethers and dibenzofurans, chlorinated paraffins, chlorinated benzenes and derivatives, hydrochlorofluorocarbons, and dichlorononylphenol. Environmentally friendly chemicals that obtained the lowest rank are nearly all hydroxylated and water-soluble. Virtual screening can assist with "green chemistry" in designing safe and degradable products and enable assessment of the efficiency in chemicals risk management.