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Predicted phototoxicities of carbon nano-material by quantum mechanical calculations.
Citation:
Betowski, Don. Predicted phototoxicities of carbon nano-material by quantum mechanical calculations. Presented at SETAC, Salt Lake City, UT, November 01 - 05, 2015.
Impact/Purpose:
The purpose of this research is to develop a predictive model for the phototoxicity potential of carbon nanomaterials (fullerenols and carbon single-walled nanotubes). This model is based on the quantum mechanical (ab initio) calculations on these carbon-based materials and compare the triple excited states of the materials to published work relating phototoxicity of polynuclear aromatic hydrocarbons (PAH) to their predictive triple states (The Phototoxicity of Polycyclic Aromatic Hydrocarbons: A Theoretical Study of Excited States and Correlation to Experiment. Leon D. Betowski, Mark Enlow, and Lee Riddick Computers & Chemistry. 2002, 26(4), 371-377.) A successful outcome will add another tool to the arsenal of predictive methods for the program offices as they assess the toxicity of compounds in use or coming into commerce.
Description:
The basis of this research is obtaining the best quantum mechanical structure of carbon nanomaterials and is fundamental in determining their other properties. Therefore, their predictive phototoxicity is directly related to the materials’ structure. The results of this project will dictate the future uses of these materials, and thus figure in the sustainability paradigm.This project relies heavily on the interaction of the predictive results (physical chemistry) and the experimental results obtained by U.S. EPA biologists and toxicologists. The results of the experiments (toxicity testing) will help refine the predictive model, while the predictions will alert the scientists to red flag compounds. It is hoped that a guidance document for U.S. EPA will be forthcoming to help determine the toxicity of compounds. This can be a screening tool that would rely on further testing for those compounds found by these predictions to be a phototoxic effect to health and the environment.