Quantum chemical prediction models on photochemical and biological transformation of organic chemicals

摘要：

　　Computational prediction methods are crucial for the ecological risk assessment of environmental chemicals and newly synthesized chemicals prior to commercialization,as large-scale experimental tests are laborious,time-consuming,costly,and deprecated by the 3R principles.Our recent studies show that it is feasible to develop predictive models on the photochemical behavior and biological transformation of environmental chemicals employing quantum chemical computations (e.g density functional theory,DFT).Photochemical degradation is an important transformation pathway for environmental organic pollutants in surface waters,in atmosphere,and on plant/soil surfaces.

关键词： Ecological risk assessment Density functional theory Photochemical behavior P450 enzymes

作者: Jingwen Chen Siyu Zhang Qing Xie Jing Zhou Jiaxing Zhao Xingbao Wang

作者单位: Key Laboratory of Industrial Ecology and Environmental Engineering(MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, P.R.China

会议类型: 国际会议

会议名称: 2013 International Symposium on Environmental Science and Technology(2013环境科学与技术国际会议)

会议地点: 大连

会议语种:英文

页码: 746-746

在线出版日期: 2013-06-04（万方平台首次上网日期，不代表论文的发表时间）