取代苯酚类化合物生物毒性的模拟预测
Simulation and Prediction of Biological Toxicity of Substituted Phenolic Compounds
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摘要: 以化合物中的非氢原子及非氢原子之间的关系为结构描述符，对部分取代苯酚类化合物结构进行了参数化表征。通过多元线性回归（MLR）和偏最小二乘回归（PLS）建立了化合物结构与毒性关系模型，分析了影响化合物毒性的结构参数，并将结果与文献进行了对比。2个模型的相关系数分别达0.984和0.988，模型具有良好的拟合能力与预测能力；化合物苯环上的取代基越多，该化合物可能具有较大的毒性值；本文取得的结果明显优于文献结果。本文对于环境中的有机污染物的结构与生物毒性关系研究具有一定的参考价值。Abstract: The structure of some substituted phenolic compounds was characterized by the non-hydrogen atoms and the relationship between them in the compounds. The relationship between compound structure and toxicity was established by multiple linear regression (MLR) and partial least squares regression (PLS). The effects of structural parameters on the toxicity of the compounds were analyzed and the results were compared with the literature's results. The correlation coefficients of the two models are 0.984 and 0.988, respectively. The models have good fitting ability and predictive ability. The compound with more substituents on the benzene ring has the larger toxicity value. The results obtained in this paper are obviously better than the results of the literature. This paper has certain reference value for the study of the relationship between structure and biological toxicity of organic pollutants in the environment.
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