廖立敏,
内江师范学院化学化工学院, 内江 641100
作者简介: 李建凤(1982-),女,硕士,高级实验师,研究方向为化合物分子结构与性质的关系,E-mail:afeng523@126.com.
通讯作者: 廖立敏,liaolimin523@126.com
基金项目: 四川省教育厅科研项目（18ZB0323）；内江师范学院校级重点项目（18ZA04）中图分类号: X171.5
The Relationship between the Structure of Aromatic Hydrocarbons and Acute Toxicity to Daphnia magna
Li Jianfeng,Liao Limin,
College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang 641100, China
Corresponding author: Liao Limin,liaolimin523@126.com
CLC number: X171.5
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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。
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
Abstract: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 constructed 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.
Key words:aromatic hydrocarbon compounds/
Daphnia magna/
acute toxicity/
structure-property relationship/
parametric characterization.
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