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Intermolecular interactions governing the partition between particulate and gas phases for typical organic pollutants

Intermolecular interactions governing the partition between particulate and gas phases for typical organic pollutants
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摘要 The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecological risk assessment. Partial least squares (PLS) regression with 16 theoretical molecular structural descriptors was used to develop polyparameter linear free energy relationship (LFER) model for Kp of 18 aliphatic hydrocarbons, 21 polycyclic aromatic hydrocarbons (PAHs), 16 polychlorinated biphenyls (PCBs) and 13 polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs). The obtained model has a good predictive ability and robustness, which can be used for estimating Kp of chemicals with similar structures. Intermolecular dispersive interactions play a leading role in governing Kp, fol-lowed by charge-transfer interactions and hindrance effects of molecular size. The respective models developed for different group compounds imply that the action mechanism is similar, and dipole-dipole and dipole-induced dipole interactions play a minor role in governing Kp of n-alkanes, PCBs and PCDD/Fs. The partition coefficients between particulate and gas phases (Kp) for organic pollutants are of great importance to characterize the behavior of organic pollutants in atmosphere, and are basic data needed by ecological risk assessment. Partial least squares (PLS) regression with 16 theoretical molecular structural descriptors was used to develop polyparameter linear free energy relationship (LFER) model for Kp of 18 aliphatic hydrocarbons, 21 polycyclic aromatic hydrocarbons (PAHs), 16 polychlorinated biphenyls (PCBs) and 13 polychlorinated dibenzo-p-dioxins/dibenzofurans (PCDD/Fs). The obtained model has a good predictive ability and robustness, which can be used for estimating Kp of chemicals with similar structures. Intermolecular dispersive interactions play a leading role in governing Kp, followed by charge-transfer interactions and hindrance effects of molecular size. The respective models developed for different group compounds imply that the action mechanism is similar, and dipole-dipole and dipole-induced dipole interactions play a minor role in governing Kp of n-alkanes, PCBs and PCDD/Fs.
出处 《Chinese Science Bulletin》 SCIE EI CAS 2007年第3期313-317,共5页
基金 the National Basic Research Program of China (Grant No. 2004CB418504) the Key Laboratory of Industrial Ecology and Environmental Engineering, MOE
关键词 有机污染物 颗粒污染物 气相污染物 分配系数 分子间相互作用 organic pollutants, gas/particle partition coefficient, theoretical molecular structural descriptors, LFER
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