苯胺、苯酚类化合物的QSAR研究及皮化材料的毒性预测

QSAR of Anilines and Phenols Toxicity and Prediction of Leather Chemicals

通过建立一元线性回归方程和多元逐步线性回归方程,分析皮革及制鞋生产中常用的苯胺、苯酚类化合物的结构特征与毒性的关系,同时将所建立的方程用于预测苯胺、苯酚类化合物的生物毒性,该项技术对皮革清洁化生产有着重要的指导性作用。结果表明:本试验建立的多元逐步线性回归模型R2达0.873,且稳定性好,可以用于苯胺、苯酚类皮化材料毒性预测。

Quantitative Structure - Activity Relationship （QSAR） shows great superiority on its prediction of toxicity. The re- lationship between the chemical structure of anilines and phenols usually used in the production of leather and shoe making and the toxicity was analyzed by setting up linear regression equation and multiple stepwise linear regression equation, which were used to predicate new anilines and phenols＇ biological toxicity. And the technology plays significant role on the guidance of leather cleaner production. The results show that the R2 of multiple stepwise linear regression model set up reaches 0.873 and its stability is good enough to predict toxicity of anilines and phenols used in leather production.