Effects of PAH isomerizations on mutagenicity of combustion products
- Massachusetts Inst. of Technology, Cambridge, MA (United States)
Most of the mutagenicity of mixtures of polycyclic aromatic hydrocarbons (PAH) mixtures found in combustion exhaust gases is contributed by a relatively small number of the many PAH present. Since PAB mutagenicity is structure and hence isomer sensitive. changes in the distribution of isomers can change the mutagenicity of the mixture. Whether isomerization reactions in combustion play a significant role in determining the distributions of PAH isomers and the mutagenicity of product mixtures is assessed here for the following pairs of isomers: (1) fluoranthene-pyrene; (2) fluoranthene-acephenanthrylene; (3) cyclopental[cd]pyrene-benzol[ghi]fluoranthene; and (4) benzol[k]fluoranthene-benzo[a]pyrene. Concentration ratios of the isomer pairs were measured in ethylene combustion with naphthalene injection using a plug flow reactor at equivalence ratios of 1.2 and 2.2 and temperatures of 1520, 1620, and 1705 K, and compared with equilibrium ratios based on proper-ties computed from molecular mechanics and semiempirical quantum mechanical programs. Bacterial mutagenicity was measured by a forward mutation assay using Salmonella in the presence of rat liver supernatant, and found to vary significantly among the above compounds. The measured concentration ratios for isomer pairs (2) and (3) are near the equilibrium values and becoming more so as temperature increases, but the measured ratios for isomer pairs (1) and (4) are far from the equilibrium values at all the temperatures. From kinetics estimations, the characteristic isomerization time for isomer pairs (2) and (3) at 1705 K and perhaps at 1620 K is less than the experimental residence times, while the only isomerization mechanisms envisioned for isomer pairs (1) and (4) would not be kinetically viable at these temperatures.
- OSTI ID:
- 63265
- Journal Information:
- Combustion and Flame, Journal Name: Combustion and Flame Journal Issue: 3 Vol. 101; ISSN 0010-2180; ISSN CBFMAO
- Country of Publication:
- United States
- Language:
- English
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