11.  Polycyclic Aromatic Hydrocarbons: from In Cerebro to In Silico Eco-Toxicity Fate

Authors: M.A. Tudoran and M.V. Putz


Abstract:

The connection between structure and activity of chemical environmental molecules such as polycyclic aromatic hydrocarbons (PAHs) are quantitatively explored of three main research directions: one is referring to spectroscopy studies, including mass spectroscopy, chromatography, and astrophysics; the second direction approaches several toxicity studies made on the PAHs effects, i.e. ecotoxicity, mutagenity, carcinogenity, citotoxicity, and the biodegradable features; the third direction unfolds computational aspects of PAHs. The in silico bio/eco activities are nowadays provided by OECD Toolbox in silico facility: this is a program which can predict activities effects using various regression techniques, so that the laboratory testing is no longer needed. As an application, Toolbox results on some chlorinated PAHs molecules specifically the values for bioaccumulation aquatic on Pimephales promelas, aquatic toxicity (LC50) on Pimephales promelas, and carcinogenity on Rats TD50 are inter correlated along the breast mammalian cancer EROD (ethoxyresorufin-O-deethylase) activity are inter-correlated on a hyper-surface towards assessing structural rules of Cl-addition and extended catafused benzoids on environmental fate of toxicity.


Keywords: chemical structure, biological activity, ToolBox facility, Cl-PAH, inter-species activity hyper-surface

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