含苯环化合物对发光菌急性毒性QSAR研究

QSAR Study on Acute Toxicity of Benzene Ring-containing Compounds to Luminescent Bacteria

文章通过将化合物中骨架非氢原子进行分类、参数化转换、构建非氢原子间的关系而得到新的结构描述符,并且将其用于28个含苯环类化合物的结构参数化表征。通过多元线性回归建立含苯环类化合物的分子结构与对发光菌急性毒性(-lg EC50)之间的关系模型,模型的相关系数为0.960,标准偏差为0.191。构建的模型可以用于含苯环类化合物对发光菌急性毒性的预测,为环境中的有毒化合物的定量结构-毒性关系研究提供参考。

New structure descriptors were obtained by classifying,non-hydrogen atoms of the skeleton in the compound,and constructing relationship between non-hydrogen atoms.And the descriptors were used for structural parametric characterization of 28 benzene-containing compounds.The relationship between the molecular structure of benzene-containing compounds and the acute toxicity(-lg EC50)to luminescent bacteria was established by multiple linear regression(MLR).The model has a complex correlation coefficient(R)of 0.960 and a standard deviation(SD)of 0.191.The constructed model can be used to predict the acute toxicity(-lg EC50)of benzene-containing compounds to luminescent bacteria,and to provide reference for the quantitative structure-toxicity study of toxic compounds in the environment.