Polycyclic aromatic hydrocarbons: from in cerebro to in silico eco-toxicity fate [articol]

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.