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PLEASE NOTE: The schedule posted here is as of 1/25/16, and is subject to change. Please check back for updates.
Tuesday, January 26 • 1:40pm - 2:00pm
A Structural Activity Relationship (SAR) Approach To Identify New Chemical Controls For Invasive Aquatic Species

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AUTHORS: Joel G. Putnam*, USGS UMESC; Terrance D. Hubert, USGS UMESC; Tammy J. Clark, Viterbo University; Eric Leis, US Fish and Wildlife; Justine Nelson, Viterbo University

ABSTRACT: The search for new chemical controls for aquatic invasive species has continued interest due to the spread of Asian carp, dreissenid mussels, and the need for alternative controls for sea lamprey. This project uses structural activity relationships (SARs) to correlate chemical information with biological activity and predict new chemical controls that are effective against Asian carp. A database of chemical descriptors, such as molecular weight, solubility, and polar surface area, has been created and published to link the chemical structure/information with species specific toxicity. The EPA ECOTOX database was used to gather toxicity data for three fish: fathead minnow, bluegill sunfish, and rainbow trout. The total number of toxicity trials reported was 13,335 and consisted of 1,793 chemicals. Over 400 models, based on the EPA toxicity trial data, were created using the EPA ECOSAR equation (log LC50 = Ax1, Bx2 +Cx3 + D), where x1, x2 and x3 were model specific chemical descriptors, and A – D are individual scalars for each vector. Based on polar surface area, 96 model classes were developed. These models were published with the Shiny package from the Rstudio software. The acetate substructure shows the highest selectivity for cyprinids. Currently toxicity trials, both in vivo and in vitro, are being carried out.

Tuesday January 26, 2016 1:40pm - 2:00pm EST
Pantlind