META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons |
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Authors: | Gilles Klopman Meihua Tu Bo Tao Fan |
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Institution: | (1) Department of Chemistry, Case Western Reserve University, Cleveland, OH 44106, USA, US;(2) Universite Paris 7, ITODYS, 1, rue guy de la brosse, F-75005 Paris, France, FR |
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Abstract: | Polycyclic aromatic hydrocarbons (PAHs) are widely distributed in the environment and are often implicated as potential carcinogens.
It is generally believed that the carcinogenic potential of polycyclic aromatic hydrocarbons is linked to the formation of
ultimate carcinogens generated by metabolic biotransformations. In this paper we propose a methodology that consists of using
both quantum chemical properties and structural features of the reaction sites to predict PAH metabolism. Two essential questions
have been answered: at which sites will the reaction take place and does the transformation consist of epoxidation or hydroxylation?
This methodology has been successfully implemented into an expert system, META, for the evaluation of metabolic transformations
of new chemicals.
Received: 3 April 1998 / Accepted: 6 July 1998 / Published online: 7 October 1998 |
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Keywords: | : Polycyclic aromatic hydrocarbons Metabolism P450 Epoxidation Hydroxylation Genetic algorithm |
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