Preparation Of S-Triazine Molecularly Imprinted And Study Of Its Quantitative Structure-Activity Relationship

Melamine,a compound of s-triazines was concerned at present,was selected in this dissertation to be the research object.A melamine molecular imprinted polymer was prepared by virtue of molecular imprinting technique.At the same time,this dissertation also researched the relationship between the structures of s-triazines and their toxicity with the method of stoichiometry.Detals are as follows:1.A Molecular imprinted polymer was prepared by Molecular imprinting technique, with melamine as the template, acrylamide as the functional monomer.The molecular imprinted polymer was investigated in equilibrium binding experiments to evaluate its molecular recognition and binding characteristics.The results showed that,with non-imprinted polymer has three kinds of binding sites.The binding amounts Q were 1.56μg/mg,4.45μg/mg and 6.05μg/mg,respectively.2.The molecular electronegativity distance vector based on 4 atomic types(MEDV)was used to describe the chemical structures of s-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 between s-triazines' structures and their oral lethal dose in rats 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. At the same time,the model between structures of s-triazines and their aquatic toxicity was established.The R values were 0.970 and 0.952, RLOO values were 0.917 and 0.921, respectively.The result shows that:Following the reduction of the extent ofπelectronic delocalization of triazine ring, the toxicity will increase.The triazine's toxicity would be reduced by increasing the number of substitute groups on the side chain nitrogen. The proposed method provides an important support and is useful for prediction the toxicity of triazines and drug screening.