CLASSICAL AND MAGNETIC AROMATICITIES AS NEW DESCRIPTORS FOR HETEROAROMATICS IN QSARS .1. PLS PREDICTION OF TETRAHYMENA PYRIFORMIS GROWTH-INHIBITION BY HETEROAROMATICS

The concentrations of heteroaromatics which inhibit growth of "Tetrahymena pyriformis" are tested for correlation with twelve measures of aromaticity for these compounds together with log P and the molecular connectivity. A two principal component (PC) model accounts for 65% of the total variance and demonstrates the significance of scales of magnetic aromaticity in general and of chi-M in particular, of log P and of molecular connectivity. PLS treatment using the three descriptors I'(x) chi-M and log P explains 89% of the variance: a single parameter correlation with chi-M is almost as successful. The potential for the present method to predict toxicities of heterocycles is indicated.