Discovery and Optimization of a PSI Electron‐Accepting 1,2,4‐Benzotriazine Herbicide

Abstract

AbstractA random source PSI electron‐accepting herbicide lead, ethyl 1,2,4‐benzotriazine‐3‐acetate 1, was optimized using molecular probing, bioisosteric replacement, Free‐Wilson analysis, Sequential Simplex Optimization, and ultimately linear regression analysis. Some variables in the initial regression equations were found to be cross correlated, representing the same factors as revealed by factor analysis. The technique of prefiltering potential variables for linear regression analysis utilizing factor analysis is exemplified. For the set of 1 analogs, eleven independent factors were identified which were then submitted to linear regression analysis. The resulting equations are statistically more secure, all terms being independent. These equations are discussed in the context of known SAR for herbicidal PSI electron acceptors, especially the bipyridiniums.