QSAR and q-RASAR Modeling of Aquatic Toxicity of Organic Chemicals to the Trouts Oncorhynchus clarkii, Salvelinus namaycush, and Salvelinus fontinalis
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Andrea Gallagher
College:
The Dorothy and George Hennings College of Science, Mathematics, and Technology
Major:
Biology
Faculty Research Advisor(s):
Supratik Kar
Abstract:
Oncorhynchous clarkii, Salvelinus fontinalis, and Salvenilus namaycush are fish species in the Trout family, native to North America and susceptible to population threat due to pollution and overfishing, with initiatives such as catch-and-release implemented to preserve their populations. To investigate the toxicity of common pollutants to the three fish, we employed US EPA’s ToxValDB database to curate acute median lethal concentration (LC50) toxicity data for all three species. With this dataset, we developed regression-based QSAR and q-RASAR models to predict the toxicity of chemicals to each species based on chemical descriptors. Then, we used the best models to predict the toxicity of 1172 external compounds to each species. The top 3 most toxic external compounds to Oncorhynchous clarkii were Benzenamine, Dinitramine, and Benfluralin. The top 3 most toxic external compounds to Salvelinus fontinalis were Propanil, 4-Methylbenzoic acid, and 3-Chlorobenzilydeneacetone. The top 3 most toxic external compounds to Salvelinus namaycush were Hexachlorphene, EDTA, and Ethanomethrin. The QSAR and q-RASAR models can be used to understand the toxicological mode of action as well as fill in aquatic toxicity data gaps for the three species, which is important as all three species are under threat due to widespread pollution across the waterways of North America.