苯类衍生物的HQSAR研究及络合萃取法在有机废水处理中的应用

【作者】 周进；

【导师】 彭盘英；

【作者基本信息】 南京师范大学 ， 应用化学， 2003， 硕士

【摘要】 定量结构-活性相关(Quantitative Structure-Activity Relationship)简称QSAR。随着计算机技术成为对环境中日益增多的有机化学品进行生态风险评价的重要手段，分子全息成为一种全新的分子结构表述方法，基于分子全息的结构活性相关技术是一种具有高预测性的QSAR技术。本文应用该技术针对部分苯的衍生物的毒性建立了具有相关的QSAR模型。采用LOO交叉验证方法检验模型的预测能力和稳健性。 本论文的另一部分是针对当前水环境中污染问题，利用络合萃取法对苯胺类化合物进行萃取研究，选择了合适的络合剂，并且研究了温度对萃取效果的影响，同时计算出络合萃取过程的热效应。染料废水的处理是环境污染的一大难题，选择具有高效性和高选择性的络合萃取剂，对活性红M-3BE废水进行了预处理与资源化研究，并且得到了最佳处理工艺。更多还原

【Abstract】 Quantitative Structure-Activity relationship could be formulated to be QSAR. With the computer technique being an important method in evaluating zoology risk of more and more organic chemicals in environment, holography of molecular became a bran-new expression of molecular ’s configuration. Based on the toxicity of 69 benzene derivatives, a HQSAR model was constructed and LOO (leave on out) method was used to validate the forecasting capability and stability of this QSAR model.In the second part water contained some aniline derivatives was treated by applying extracting method. Based on the chemical structure of those compounds, the appropriate complexing agent was selected and the relationship between temperature and extracting efficiency was discussed, and reaction heat in the extracting process was also calculated. In another hand, wastewater from the production of dyestuff was one difficult problem in environment pollution. In dealing with the wastewater of M-3BE, an appropriate complexing agent named PCW-7 with high selectivity and efficiency was selected to deal with the wastewater. The extracting efficiency does not decent even after being reused for 20 times. Those factors that influenced extracting and flocculating efficiency were also discussed.更多还原