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Development and Application of Computational/In Vitro Toxicological Methods for Chemical Hazard Risk Reduction of New Materials for Advanced Weapon SystemsThe development of quantitative structure-activity relationship (QSAR) is essential for reducing the chemical hazards of new weapon systems. The current collaboration between HEST (toxicology research and testing), MLPJ (computational chemistry) and PRS (computational chemistry, new propellant synthesis) is focusing R&D efforts on basic research goals that will rapidly transition to useful products for propellant development. Computational methods are being investigated that will assist in forecasting cellular toxicological end-points. Models developed from these chemical structure-toxicity relationships are useful for the prediction of the toxicological endpoints of new related compounds. Research is focusing on the evaluation tools to be used for the discovery of such relationships and the development of models of the mechanisms of action. Combinations of computational chemistry techniques, in vitro toxicity methods, and statistical correlations, will be employed to develop and explore potential predictive relationships; results for series of molecular systems that demonstrate the viability of this approach are reported. A number of hydrazine salts have been synthesized for evaluation. Computational chemistry methods are being used to elucidate the mechanism of action of these salts. Toxicity endpoints such as viability (LDH) and changes in enzyme activity (glutahoione peroxidase and catalase) are being experimentally measured as indicators of cellular damage. Extrapolation from computational/in vitro studies to human toxicity, is the ultimate goal. The product of this program will be a predictive tool to assist in the development of new, less toxic propellants.
Document ID
20010002142
Document Type
Conference Paper
Authors
Frazier, John M. (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Mattie, D. R. (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Hussain, Saber (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Pachter, Ruth (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Boatz, Jerry (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Hawkins, T. W. (Air Force Research Lab. Wright-Patterson AFB, OH United States)
Date Acquired
August 20, 2013
Publication Date
May 1, 2000
Publication Information
Publication: JANNAF 18th Safety and Environmental Protection Subcommittee Meeting
Subject Category
Aerospace Medicine
Meeting Information
Safety and Environmental Protection(Cocoa Beach, FL)
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.