苯类有机物与羟基自由基的反应速率常数预测模型研究  

Study on the Prediction Model of the Reaction Rate Constant of Benzene Organic Compounds with Hydroxyl Radicals

作　　者：付瑾 马羚 焦龙[1] Fu Jin;Ma Ling;Jiao Long(College of Chemistry and Chemical Engineering,Xi'an Shiyou University,Xi'an 710065,China)

机构地区：[1]西安石油大学化学化工学院,陕西西安710065

出　　处：《云南化工》2022年第4期37-40,共4页Yunnan Chemical Technology

基　　金：国家自然科学基金(21775118、22173071);陕西省高校青年创新团队研究项目(21JP097);陕西省高校青年拔尖人才支持计划、西安石油大学的资助青年科研创新团队建设计划(2019QNKYCXTD17);西安石油大学研究生创新实践能力培养项目(YCS20211015)。

摘　　要：采用比较分子场分析(CoMFA)的方法,研究了44种苯类有机化合物与羟基自由基(·OH)的反应速率常数(k_(OH))的QSAR模型,然后运用建立的QSAR模型预测多种烯烃类有机污染物的k_(OH)。采用两种常规验证技术,即外部测试集验证和留一交叉验证,评估模型的预测精度,并通过CoMFA模型研究了这些化合物分子中不同化学结构对k_(OH)值的影响。结果表明,建立的CoMFA模型有稳定性好、预测能力强的特点,揭示了化合物结构对k_(OH)值的隐性影响,在苯类有机化合物的k_(OH)预测中有较好的应用前景。Using the method of comparative molecular field analysis(CoMFA),the QSAR model of the reaction rate constant(k_(OH))of 44 kinds of benzene organic compounds with hydroxyl radical(·OH)was studied,and then the established QSAR model was used to predict various k_(OH) of benzene organic compounds.The robustness and predictive ability of the models were tested with external test set validation and leave-one-out cross-validation(LOO-CV),and the effects of different chemical structures in these compounds on the k_(OH) values were investigated by CoMFA models.The test results show that the established CoMFA model has good robustness and predictive ability,and can reasonably explain the influence of structure on the k_(OH) value.

关 键 词：羟基自由基 k_(OH) CoMFA模型 苯类有机物 QSAR模型 

分 类 号：O658[理学—分析化学]