苯衍生物结构与毒性关系研究  

Study on the Relationship between Structure and Toxicity of Benzene Derivatives

作　　者：蔡欣萍 华志萍 李建凤[1,2] CAI Xin-ping;HUA Zhi-ping;LI Jian-feng(College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang 641100, China;Key Laboratory of “Fruit Waste treatment and Resource Recycling” of Sichuan Province Colleges, Neijiang 641100, China)

机构地区：[1]内江师范学院化学化工学院,中国内江641100 [2]四川省高等学校“果类废弃物资源化”重点实验室,中国内江641100

出　　处：《湖南师范大学自然科学学报》2021年第6期101-107,共7页Journal of Natural Science of Hunan Normal University

基　　金：四川省教育厅科研项目(18ZB0323)。

摘　　要：根据原子的电子结构、成键情况对有机化合物非氢原子进行参数化染色,建立非氢原子之间的距离关系作为结构描述符,对69个苯衍生物结构进行参数化表征。通过多元线性回归(MLR)和偏最小二乘回归(PLS)建立苯衍生物结构与毒性关系模型,两模型的相关系数(R^(2))分别为0.9050和0.9773,标准偏差(SD)分别为0.2542和0.1185;两模型交互检验的相关系数(R_(CV)^(2))分别为0.8696和0.9582,标准偏差(SD_(CV))分别为0.2977和0.1868;两模型的外部预测相关系数(R_(test)^(2))分别为0.8553和0.9426,标准偏差(SD_(test))分别为0.2543和0.1601。结果表明结构描述符能较好地表征化合物结构特征,所建模型具有良好的内部拟合能力、稳定性和外部预测能力,结构描述符有望在有机化合物结构-性质关系研究中得到进一步应用。The non-hydrogen atoms in organic compounds were parametrically dyed according to the electronic structures and bonding conditions of atoms,and then the relationship between different types of non-hydrogen atoms was constructed as structural descriptors for the parameterized characterization of 69 benzene derivatives.Through the multiple linear regression(MLR)and partial least square regression(PLS),the relationship between the structure and the toxicity of benzene derivatives was established.The correlation coefficients(R^(2))of these two models were 0.9050 and 0.9773,and the standard deviations(SD)were 0.2542 and 0.1185,respectively.The correlation coefficients(R_(CV)^(2))of these two models’cross-tests were 0.8696 and 0.9582,and the standard deviations(SD_(CV))were 0.2977 and 0.1868,respectively.The external prediction correlation coefficients(R_(test)^(2))of these two models were 0.8553 and 0.9426,and the standard deviations(SD_(test))were 0.2543 and 0.1601,respectively.The results show that the structure descriptors can characterize the structural characteristics of compounds,and the built models show good internal fitting ability,stability and external predictive ability.The structural descriptors are expected to be further applied in the study on the structure-property relationships of organic compounds.

关 键 词：苯衍生物 急性毒性 结构表征 毒性预测 

分 类 号：O625.1[理学—有机化学]