| 7479940 |
Yin H, Anders MW, Korzekwa KR, Higgins L, Thummel KE, Kharasch ED, Jones JP: Designing safer chemicals: predicting the rates of metabolism of halogenated alkanes. Proc Natl Acad Sci U S A. 1995 Nov 21;92(24):11076-80.
Excellent correlations between biotransformation rates and the calculated activation energies (delta Hact) of the cytochrome P450-mediated hydrogen-atom abstractions were obtained for the in vitro biotransformation of six halogenated alkanes (1-fluoro-1,1,2,2-tetrachloroethane, 1,1-difluoro-1,2,2-trichloroethane, 1,1,1-trifluro-2,2-dichloroethane, 1,1,1,2-tetrafluoro-2-chloroethane, 1,1,1,2,2,-pentafluoroethane, and 2-bromo-2-chloro-1,1,1-trifluoroethane) with both rat and human enzyme preparations: In (rate, rat liver microsomes) = 44.99 - 1.79 (delta Hact), r2 = 0.86; In (rate, human CYP2E1) = 46.99 - 1.77 (delta Hact), r2 = 0.97 (rates are in nmol of product per min per nmol of cytochrome P450 and energies are in kcal/mol). |
31(0,1,1,1) |
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