Study for a primary and secondary oxidation mechanisms of carcinogenic aromatics

Shanshal, Muthana

	Study for a primary and secondary oxidation mechanisms of carcinogenic aromatics
journal of al-qadisiyah for pure science(quarterly)
Article 1, Volume 11, Issue 3, 2011, Pages 87-105 PDF (0 K)
Author
Muthana shanshal
Abstract
The carcinogenic activity of two polyaromatic hydrocarbons, Benzo[a] pyrene (BP) and dibenz [a, h] anthracene (DBA) were studied by means of quantum mechanical methods.For this purpose four different approaches were considered, there are; the Dewar’s perturbation molecular orbital (PMO) method, the semiempirical MINDO/3 and MINDO/3-FORCES methods and the Abinitio approach. The calculation was done for the two hydrocarbons (BP) and (DBA) as well as for some of their primary and secondary oxidation products.The study dealt with seventeen different compounds (hydrocarbon as well as oxidation products).By the choice of the oxidation products, primary and secondary, the following product types were considered; (a) those in the krebs region; (b) those of the bay-region; (c) those of the fjord region and (d) those of the metabolite region. As for the primary, epoxide oxidation products the following PMO relatives energies and Abinitio electronic energies were obtained. The order of stability of BP primary oxidation products, as calculated by the PMO and abinitio methods is as follows:- BP – 4,5 – epoxide > BP – 11,12 – epoxide > BP – 7,8 – epoxide > BP – 9,10 – epoxide > BP – 1,2 – epoxide > BP – 2,3 – epoxide > BP – 8,9 – epoxide Two products were calculated for oxidation stage, the first compound contains active bay-region (BPBAY) and the other did not contain a bay-region (BP NON BAY) More stable was the bay-region form as found in previous experiments. The order of stability of BP secondary oxidation products is as follows:-

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