Quantitative structure–biodegradability relationships for biokinetic parameter of polycyclic aromatic hydrocarbons  

作　　者：Peng Xu Wencheng Ma Hongjun Han Shengyong Jia Baolin Hou 

机构地区：[1]State Key Laboratory of Urban Water Resource and Environment,Harbin Institute of Technology

出　　处：《Journal of Environmental Sciences》2015年第4期180-185,共6页环境科学学报（英文版）

基　　金：supported by the State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology (No. 2013DX10);the Sino-Dutch Research Program (No. zhmhgfs2011-001);the Sino-American Coal Chemical Industry Program (No. ZMAGZ 2011001)

摘　　要：Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper,stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship（QSBR） between the chemical structure and a novel biodegradation activity index（qmax） of 20 polycyclic aromatic hydrocarbons（PAHs）. The frequency B3LYP/6-311＋G（2df,p） calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMOand To IE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper,stepwise multiple linear regression analysis method was applied to establish quantitative structure biodegradability relationship（QSBR） between the chemical structure and a novel biodegradation activity index（qmax） of 20 polycyclic aromatic hydrocarbons（PAHs）. The frequency B3LYP/6-311＋G（2df,p） calculations showed no imaginary values, implying that all the structures are minima on the potential energy surface. After eliminating the parameters which had low related coefficient with qmax, the major descriptors influencing the biodegradation activity were screened to be Freq, D, MR, EHOMOand To IE. The evaluation of the developed QSBR mode, using a leave-one-out cross-validation procedure, showed that the relationships are significant and the model had good robustness and predictive ability. The results would be helpful for understanding the mechanisms governing biodegradation at the molecular level.

关 键 词：Leave-one-out cross-validation Stepwise multiple linear regression Polycyclic aromatic hydrocarbons QSBR 

分 类 号：X592[环境科学与工程—环境工程]