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.
