摘要
采用分子电性距离矢量(molecular electronegativity distance vector,MEDV)表征三嗪类化合物的分子结构和用多元线性回归(multiple linear regression,MLR)建立三嗪类化合物结构与大鼠口服半数致死量(-lgLD_(50))的定量结构-毒性关系(quantitative structure-toxicity relationship,QSTR)模型,同时采用内外双重验证法分析和验证所建模型,建模计算值和留一法交互检验预测值的相关系数R、R_(LOO)分别为0.909和0.813。并用该模型预测三聚氰胺和西玛津的毒性,预测值/实验值分别为-3.52/-3.51和-3.20/-3.70。表明用MEDV表征该类分子的结构信息较好,所建QSTR模型稳定性和预测能力良好。为该类化合物的分子结构设计、毒性研究、食品安全性预测等提供可靠的理论依据。
The molecular eleetronegativity distance vector based on 4 atomic types （MEDV）was used to describe the chemical structure of triazines. With the help of multiple linear regression（MLR） ,the quantitative structure-toxicity relationship（QSTR） model was established. The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validation. The correlation coefficient R and RLoo were 0. 909 and 0. 813. Toxicity of melamine and simazine were forecasted by former equation. The predicted value and the observed one are -3.52/- 3.51 and -3.20/- 3.70, respectively. The result shows that the MEDV can be used for the characterization of the structure information of triazines, and the stability of the model is good. The proposed method provides an important support and is useful for design molecular structures, studying toxicity and prediction the food safeness of triazines.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第3期387-391,共5页
Computers and Applied Chemistry
基金
山西省攻关项目(No.20080311082)
关键词
分子电性距离矢量
定量结构-毒性关系
三嗪类化合物
molecular electronegativity distance vector（ MEDV）, quantitative structure-toxiticy relationship（ QSTR）, triazines
