摘要
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.
作者
李建凤
廖立敏
LI Jianfeng;LIAO Limin(College of Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang 641100,China;Key Laboratory of Fruit Waste Treatment and Resource Recycling of Sichuan Higher Education,Neijiang,641100,China)
出处
《环境科学与技术》
CAS
CSCD
北大核心
2020年第1期14-19,共6页
Environmental Science & Technology
基金
四川省教育厅科研项目(18ZB0323)
