Quantitative Structure-Activity Relationships (QSAR) of Biological Toxicity of Nitrobenzene Derivatives
Zhong Li · Journal of Henan Normal University · 2010
To further understand the quantitative structure-activity relationship(QSAR) of the 35 nitrobenzene derivatives and improve the prediction precision of QSAR models,a multiregression equation based on stepwise regression method,is proposed.In this study,the five structural parameters(σX,σα,σF,σR,π),the five quantum chemical descriptors and the indicating variable of the 35 nitrobenzene derivatives are calculated.The algorithm stepwise regression method is performed for selection of the variables and the multiregression is carried out with satisfactory results.The biological toxicity mechanisms are discussed.