Interference Adsorption Mechanisms of Dimethoate, Metalaxyl, Atrazine, Malathion and Prometryn in a Sediment System Containing Coexisting Pesticides/Heavy Metals Based on Fractional Factor Design（Resolution V） Assisted by 2D-QSAR  

作　　者：WANG Xiaolei LI Qing LI Minghao LI Yu 

机构地区：[1]Key Laboratory of Resources and Evironmental Systems Optimization,Ministry of Education, College of Environmental Science and Engineering, North China Electric Power University, Beijing 102206, P. R. China

出　　处：《Chemical Research in Chinese Universities》2018年第3期397-407,共11页高等学校化学研究（英文版）

摘　　要：The mechanisms of adsorption of pesticides（dimethoate, metalaxyl, atrazine, malathion and prometryn） and heavy metals（Cu, Cd, Pb, Zn and Ni） coexisting in sediments, with pesticides as target pollutants, and the influence of their main effects and double-order interaction effects were studied using the experimental design module in the Minitab software package with a 2^10-3 fractional factorial design method at resolution V. The main, double-order interaction, synergistic and antagonistic effect values of pollutant concentrations influencing the adsorption of pesticides were set as dependent variables, while various quantum chemical parameters of pesticides were set as independent variables, and two-dimensional quantitative structure activity relationship（2D-QSAR） models were established by stepwise regression to reveal the adsorption mechanisms of pesticides in a composite contamination system. The main effects of pollutants concentration played the primary role in the adsorption of dimethoate and malathion（the rates of contributions were 53.54% and 56.46%, respectively）, while double-order interaction effects were primarily responsible for metalaxyl, atrazine and prometryn adsorption（the rates of contributions were 79.05%, 60.21% and 57.89%, respectively） in the pesticide/heavy metals coexisting sediment system. The synergistic effects of the main effects and double-order interaction effects of pollutants concentration（synergistic effects） played a leading role in adsorption of malathion and prometryn（the rates of contributions were 70.61% and 69.61%, respectively）, while an- tagonistic effects of the main effects and double-order interaction effects of pollutants（antagonistic effects） played a dominant role in the adsorption of dimethoate, metalaxyl and atrazine（the rates of contributions were 58.82%, 56.89% and 58.24%, respectively）. Moreover, the correlation coefficient value（R2） ranged from 0.986 to 0.999（〉0.8783） in the 2D-QSAR model, while the standard deviatiThe mechanisms of adsorption of pesticides（dimethoate, metalaxyl, atrazine, malathion and prometryn） and heavy metals（Cu, Cd, Pb, Zn and Ni） coexisting in sediments, with pesticides as target pollutants, and the influence of their main effects and double-order interaction effects were studied using the experimental design module in the Minitab software package with a 2^10-3 fractional factorial design method at resolution V. The main, double-order interaction, synergistic and antagonistic effect values of pollutant concentrations influencing the adsorption of pesticides were set as dependent variables, while various quantum chemical parameters of pesticides were set as independent variables, and two-dimensional quantitative structure activity relationship（2D-QSAR） models were established by stepwise regression to reveal the adsorption mechanisms of pesticides in a composite contamination system. The main effects of pollutants concentration played the primary role in the adsorption of dimethoate and malathion（the rates of contributions were 53.54% and 56.46%, respectively）, while double-order interaction effects were primarily responsible for metalaxyl, atrazine and prometryn adsorption（the rates of contributions were 79.05%, 60.21% and 57.89%, respectively） in the pesticide/heavy metals coexisting sediment system. The synergistic effects of the main effects and double-order interaction effects of pollutants concentration（synergistic effects） played a leading role in adsorption of malathion and prometryn（the rates of contributions were 70.61% and 69.61%, respectively）, while an- tagonistic effects of the main effects and double-order interaction effects of pollutants（antagonistic effects） played a dominant role in the adsorption of dimethoate, metalaxyl and atrazine（the rates of contributions were 58.82%, 56.89% and 58.24%, respectively）. Moreover, the correlation coefficient value（R2） ranged from 0.986 to 0.999（〉0.8783） in the 2D-QSAR model, while the standard deviati

关 键 词：Pesticide Two-dimensional quantitative structure activity relationship（2D-QSAR） Heavy metal Mechanism of combined pollution Fractional factorial design 

分 类 号：X703[环境科学与工程—环境工程] TQ424.25[化学工程]