Relationship between polarographic reduction potential and mutagenicity of nitroarenes.
A series of nitropyrenes and other nitroarenes were reduced electrochemically with a dropping mercury electrode. The half-wave potentials (E1/2) corresponding to the reduction of the various nitro functions mutagenicities exhibited by these chemicals in Salmonella typhimurium strains TA98 and TA1538 was demonstrated. A linear relationship between E1/2 and the calculated energies of the Lowest Unoccupied Molecular Orbital (LUMO) was also established. This indicates that the mutagenicities of nitroarenes can be predicted from calculated LUMO energies.
D005449:Fluorenes / Q000633:toxicity*; D009154:Mutation / Q000187:drug effects*; D009281:Naphthalenes / Q000633:toxicity*; D009574:Nitro Compounds / Q000633:toxicity*; D010084:Oxidation-Reduction; D011048:Polarography; D011721:Pyrenes / Q000633:toxicity*; D013329:Structure-Activity Relationship
D005449:Fluorenes; D009281:Naphthalenes; D009574:Nitro Compounds; D011721:Pyrenes