Quantitative structure-activity relationship studies of O-O-bisaryl alkyl phosphonate fungicides by Hansch approach and principal component analysis
1996
Roy, N.K. | Nidiry, E.S.J. | Vasu, K. | Bedi, S. | Lalljee, B. | Singh, B.
Quantitative structure-activity relationship studies of O,O-bisaryl alkyl phosphonate fungicides were conducted by the Hansch approach. The variation in fungicidal activity among members of the series against all the four test fungi depended mainly on changes in hydrophobicity of the phenyl substituents and molar refractivity of the alkyl substituent. Molar refractivity of the substituents at the para position of the phenyl ring and electronic factors also played significant roles in two cases each. Principal component analysis of the fungicidal activity data revealed that the first principal component had 79.2% of the information content. Physicochemical interpretation of the scores corresponding to the first principal component gave results consistent with those obtained by Hansch analysis. It appears that the fungicidal molecule interacts with the bioreceptor through the two para positions of the phenyl rings and the alkyl substituent, and that the steric bulk of the substituents play a dominant role during the interaction.
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