Atomistic lattice simulation of high Tc oxides.
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Cations↗
Biomedical subjects
W C Mackrodt
Publications and source records attributed to W C Mackrodt.
Structure-genotoxicity relationship for aliphatic epoxides.
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Arginine↗
Structure--mutagenicity relationships for chlorinated ethylenes: a model based on the stability of the metabolically derived epoxides.
We have established an empirical structure-activity relationship for the mutagenicity of certain haloalkenes, based on the calculated stability of the corresponding epoxides. The overall form of the relationship can be understood in terms of a simple theoretical model wherein mutagenic activity results from a balance between DNA binding and detoxification by enzymes such as glutathione transferase and epoxide hydrolase. The activity patterns for two different sets of geometries are sufficiently close to support our theoretical model and to suggest that correlations of this type are relatively insensitive to small changes in molecular geometry. Finally, the mutagenic activity for nine other haloalkenes is predicted, based on the present relationships.
Chemical Phenomena↗
Microsomal dechlorination of chloroethanes: structure-reactivity relationships.
1. The dechlorination rates of six haloethanes were investigated in vitro, using liver microsomes derived from rats treated with Aroclor 1254. 2. The compounds studied were 1,1-dichloroethane, 1,2-dichloroethane, 1,1,1-trichloroethane, 1,1,2,2-tetrachloroethane, 1,1,1-trifluoro-2-chloroethane and hexachloroethane. 3. Dechlorination kinetics (Km and Vmax) were measured at various substrate concentrations. 4. Electron densities in the molecules for which dechlorination data are available were calculated by the MINDO/3 method. 5. A previously reported correlation between electronic parameters and dechlorination rate was not confirmed, but rather a separate relationship between these parameters for each of three structural classes (RCH2Cl, RCHCl2 and RCCl3) was observed. 6. On the basis of these observations, possible reaction mechanisms and their toxicological implications are discussed.
Animals↗