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THEORETICAL INVESTIGATION INTO THE POTENTIAL OF HALOGENATED METHANES TO UNDERGO REDUCTIVE METABOLISM
Citation:
Waller, C. AND J. McKinney. THEORETICAL INVESTIGATION INTO THE POTENTIAL OF HALOGENATED METHANES TO UNDERGO REDUCTIVE METABOLISM. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-94/327 (NTIS PB94197092).
Description:
The density-functional theory (DFT) based computational chemistry software package DMol was used to provide insight into the reductive potentials of a series of halomethanes. t is known that certain members of this series are readily reduced in vivo via catalysis by cytochrome P450. mol was used to calculate the electron affinities of these molecules to be used as measures of their reduction potentials. ur results are consistent with experimental electrochemical reduction potentials and indicate that electron affinity is dependent upon the number and type of halogens present in the molecule. alculated bond lengths and angles also compared favorably with experimental results and estimates derived from ab initio methods of calculation. oncurrent with this study was the discovery of a linear empirical relationship between electron affinity and the lowest unoccupied molecular orbital (LUMO) energy. t is possible that these values could be used as indicators of reductive potentials and ultimately of metabolic rates for use in PB-PK models designed to predict the dose associated with the toxicity of molecules of this and other classes.