Quantitative relationship between structure and mutagenic activity in a series of 5-nitroimidazoles

The mutagenic activity of 20 5-nitroimidazoles was tested in Salmonella typhimurium TA-100 strain by means of the Ames test. A multiple regression analysis using the interaction term MR2 X Hb and the chromatographic Rm values yielded the equation: (formula see text); where C is the molar concentration (1 M X 10(-6) of each drug increasing the revertants by five times in the Ames test. The interaction term MR2 X Hb takes into account the positive effect exerted by substituents characterized by higher molar refractivity (MR2) and capable of hydrogen bonding (Hb). It was found that when the electroreduction potentials (EIc.p.) were included, the correlation was not improved.