2-DIFLUOROMETHYLTHIO-4,6-BIS(MONOALKYLAMINO)-1,3,5-TRIAZINES AS INHIBITORS OF HILL REACTION - A QSAR STUDY WITH ORTHOGONALIZED DESCRIPTORS

摘要

The QSAR models for herbicidal activity of 2-difluoromethylthio-4,6-bis(monoalkylamino)-1,3,5-triazines have been developed using orthogonalized molecular connectivity indices. The orthogonalization of the descriptor variables were performed by a recently proposed dominant component method and well established principal component analysis. The three parameter model based on dominant component descriptors and four parameter principal component regression model are similar in their statistical properties. However, direct correspondence between dominant component descriptors and original variables makes the former model easier to interpret. The obtained models are simpler than the earlier proposed six parameter model, based on n-octanol/water partition coefficients and Taft's steric substituent constants, but are as accurate as this model. [References: 22]