Correspondence factor analysis(CFA)was used in conjunction with linear regression analysis to examine the structure-activity relationships of 50 benzene derivatives tested on Pimephales promelas.From nine molecular de...Correspondence factor analysis(CFA)was used in conjunction with linear regression analysis to examine the structure-activity relationships of 50 benzene derivatives tested on Pimephales promelas.From nine molecular descriptors(numbers of C,H,O,N,Br,Cl,NO_2,OH,and NH_2 included in the molecules),CFA made it possible to define five new independent variables which were introduced in a stepwise regression analysis procedure to describe the acute toxicity(96-h LC_(50))of the aromatic compounds.The model log 1/C=-0.727F_1+1.248F_3+4.052(r=0.918; s=0.270)is more relevant to describe the ecotoxicological behavior of the studied compounds on the fathead minnow than that obtained with principal components(log 1/C=0.151 PC_1 -0.271 PC_2+4.124;r=0.737;s=0.460).The heuristic potency of this particular statistical analysis,which is called stochastic regression analysis,is discussed in detail.1989 Academic Press,Inc.展开更多
文摘Correspondence factor analysis(CFA)was used in conjunction with linear regression analysis to examine the structure-activity relationships of 50 benzene derivatives tested on Pimephales promelas.From nine molecular descriptors(numbers of C,H,O,N,Br,Cl,NO_2,OH,and NH_2 included in the molecules),CFA made it possible to define five new independent variables which were introduced in a stepwise regression analysis procedure to describe the acute toxicity(96-h LC_(50))of the aromatic compounds.The model log 1/C=-0.727F_1+1.248F_3+4.052(r=0.918; s=0.270)is more relevant to describe the ecotoxicological behavior of the studied compounds on the fathead minnow than that obtained with principal components(log 1/C=0.151 PC_1 -0.271 PC_2+4.124;r=0.737;s=0.460).The heuristic potency of this particular statistical analysis,which is called stochastic regression analysis,is discussed in detail.1989 Academic Press,Inc.
