Quantitative structure-activity relationships of aromatic compounds
Qin Zheng-long · Ha'erbin gongye daxue xuebao · 2009
Based on the characteristic value of bioactivity for bonding atom i,a novel topological index nL is proposed.By the 0 L,1 L and indicator variable N,the models of quantitative structure-activity relationships(QSAR) are established for acute toxicities of substituted aromatic compounds to Photobacterium phosphoreum,Daphnia magna straus,and Pimephales promelas.Their correlation coefficients are 0.9489,0.9787 and 0.9648 respectively.The estimated results are all better than the relevant achievements in literatures.