THE QSPR STUDY OF THE SAMPLING RATES OF SEMIPERMEABLE MEMBRANE DEVICE FOR POLYCYCLIC AROMATIC HYDROCARBONS
QSPR models were developed for air sampling rates (Rair) of semipermeable membrane devices (SPMDs) for PAHs, using partial least square (PLS) regression. Quantum chemical descriptors computed by semi-empirical PM6 method were used as predictor variables. The cumulative variance of the dependent variable explained by the PLS components and determined by cross-validation (Q2 cum), for the optimal models, is 0.799, indicating that the model has good predictive ability and robustness, and could be used to estimate Rair values of the above mentioned compounds. The main factors governing Rair values of PAHs are intermolecular interactions with weak electron-transfer and the energy required for cave-forming in dissolution of PAHs into triolein of SPMDs.
Zhu X H Ding G H Levy W Wang W Mu J Dong X W Schramm K-W
School of Environmental and Chemical Engineering,Dalian Jiaotong University,Dalian 116028,China College of Environmental Science and Engineering,Dalian Maritime University,Linghai Road 1,Dalian 11 Helmholtz Zentrum München - German Research Center for Environmental Health,Institute of Ecological Helmholtz Zentrum München - German Research Center for Environmental Health,Institute of Ecological
国际会议
北京
英文
1-4
2009-08-24（万方平台首次上网日期，不代表论文的发表时间）