芳烃类化合物结构与大型蚤急性毒性关系研究  

The Relationship between the Structure of Aromatic Hydrocarbons and Acute Toxicity to Daphnia magna

作　　者：李建凤[1] 廖立敏[1] Li Jianfeng;Liao Limin(College of Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang 641100,China)

机构地区：[1]内江师范学院化学化工学院,内江641100

出　　处：《生态毒理学报》2020年第4期312-317,共6页Asian Journal of Ecotoxicology

基　　金：四川省教育厅科研项目(18ZB0323);内江师范学院校级重点项目(18ZA04)。

摘　　要：通过将化合物中骨架非氢原子进行分类、参数化转换以及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24个芳烃类化合物的结构参数化表征。通过偏最小二乘回归法(PLS)建立芳烃类化合物的分子结构与对大型蚤急性毒性(-lgEC50)之间的关系模型,模型的相关系数(r2)为0.950,标准偏差(SD)为0.134。构建的模型可以用于芳烃类化合物对大型蚤急性毒性(-lgEC50)的预测,为环境中的有毒化合物的定量结构-毒性研究提供参考。New structure descriptors were obtained by classifying non-hydrogen atoms of the skeleton in the compound,and constructing relationship between non-hydrogen atoms,and used for structural parametric characterization of 24 aromatic hydrocarbon compounds.The relationship between the molecular structure of aromatic hydrocarbons and the acute toxicity to Daphnia magna(-lgEC50)was established by partial least squares regression(PLS).The correlation coefficient(r2)of the model is 0.950 and the standard deviation(SD)is 0.134.The construc-ted model can be used to predict the acute toxicity of aromatic hydrocarbons for Daphnia magna(-lgEC50),and to provide reference for the quantitative structure-toxicity study of toxic compounds in the environment.

关 键 词：芳烃类化合物 大型蚤 急性毒性 结构-性质关系 参数化表征 

分 类 号：X171.5[环境科学与工程—环境科学]