QSAR Study of Bio-activity(or Bio-toxicity) of Chlorobenzene and Chlorothenol Compounds
YU Xun-shuan · Journal of Guangxi Normal University · 2014
Based on the molecular topological theory,the valence delta(δY i= [mi Z(i-hi)+Σ(Li×L)]j/ [n2 i(Li+1)/pi])based on the structural characteristic of boned atomi and its chemical surroundings of molecule is defined,a modified topological locating index(mYt)is introduced,and the optimal Topological parameters were screened by stepwise regression analysis method.Then the quantitative structure bio-activity(or bio-toxicity)relationships(QSAR)between the bio-activity(or bio-toxicity)of chlorobenzene and chlorothenol and the above optimal parameters is obtained.The results showed that 2D-mTt and 3D-QC have a good structure selectivity to bio-activity(or bio-toxicity)of chlorobenzene and chlorothenol,and the QSAR model has favorable prediction capability,high reliability and high stability.