DOI: 10.1016/j.atmosenv.2017.11.028
Scopus记录号: 2-s2.0-85041482604
论文题名: Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals
作者: Basant N ; , Gupta S
刊名: Atmospheric Environment
ISSN: 0168-2563
EISSN: 1573-515X
出版年: 2018
卷: 177 起始页码: 166
结束页码: 174
语种: 英语
英文关键词: Gas-phase rate constant
; Hydroxyl radical
; Multi-target QSPR
; Nitrate radical
; Ozone
; Volatile organic compounds
Scopus关键词: Forecasting
; Gases
; Kinetics
; Nitrates
; Organic chemicals
; Organic compounds
; Ozone
; Potash
; Risk assessment
; Volatile organic compounds
; Atmospheric environment
; Degree of saturations
; Gasphase
; Hydroxyl radicals
; Kinetic rate constants
; Multi-targets
; Nitrate radicals
; Statistical validation
; Rate constants
; volatile organic compound
; Article
; bootstrapping
; comparative study
; controlled study
; dependent variable
; kinetics
; molecular size
; normal distribution
; nucleophilicity
; practice guideline
; prediction
; principal component analysis
; priority journal
; quantitative structure property relation
; rate constant
; risk assessment
Scopus学科分类: Environmental Science: Water Science and Technology
; Earth and Planetary Sciences: Earth-Surface Processes
; Environmental Science: Environmental Chemistry
英文摘要: The reactions of molecular ozone (O3), hydroxyl (•OH) and nitrate (NO3) radicals are among the major pathways of removal of volatile organic compounds (VOCs) in the atmospheric environment. The gas-phase kinetic rate constants (kO3, kOH, kNO3) are thus, important in assessing the ultimate fate and exposure risk of atmospheric VOCs. Experimental data for rate constants are not available for many emerging VOCs and the computational methods reported so far address a single target modeling only. In this study, we have developed a multi-target (mt) QSPR model for simultaneous prediction of multiple kinetic rate constants (kO3, kOH, kNO3) of diverse organic chemicals considering an experimental data set of VOCs for which values of all the three rate constants are available. The mt-QSPR model identified and used five descriptors related to the molecular size, degree of saturation and electron density in a molecule, which were mechanistically interpretable. These descriptors successfully predicted three rate constants simultaneously. The model yielded high correlations (R2 = 0.874–0.924) between the experimental and simultaneously predicted endpoint rate constant (kO3, kOH, kNO3) values in test arrays for all the three systems. The model also passed all the stringent statistical validation tests for external predictivity. The proposed multi-target QSPR model can be successfully used for predicting reactivity of new VOCs simultaneously for their exposure risk assessment. © 2017 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/83052
Appears in Collections: 气候变化事实与影响
There are no files associated with this item.
作者单位: Environmental and Technical Research Centre, Gomtinagar, Lucknow, India; CSIR- National Botanical Research Institute, Rana Pratap Marg, Lucknow, India
Recommended Citation:
Basant N,, Gupta S. Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals[J]. Atmospheric Environment,2018-01-01,177