Principal components analysis was used in conjunction with linear regression analysis to examine the structure-activity relationships of a diverse group of 20 para-substituted pyridines. Eight substituent constants were used as initial molecular descriptors. Principle components analysis was used to define four new orthogonal variables which in turn were used as independent variables to describe the biological activity of the pyridines. These results agree with previously completed multiple regression analyses and reveal that shape/size and hydrophobic factors are more important than electronic factors in predicting the toxicity of para-substituted pyridines.
Available at: http://works.bepress.com/terry_schultz/173/