Abstract
Based on the theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new approach was developed to predict the partitioning of some organic compounds between the airborne particulate and air. It could be successfully used to study the partitioning of organic compounds from air into airborne particulate, and evaluate the potential risk of organic compounds.
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Liu, J. X., Zhang, M. S., Wang, A. M. et al., The progress of researches worldwide on organic pollutant in airborne particulate matter, Journal of Guizhou Normal University (Natural Science) (in Chinese), 1996, 14(4): 62–71.
Finizio, A., Mackay, D., Bidleman, T., Octanol-air partition coefficient as a predictor of partitioning of semi-volatile organic chemicals to aerosols, Atmos. Environ., 1997, 31(15): 2289–2296.
Harner, T., Bidleman, T., Octanol-air partition coefficient for describing particle/gas partitioning of aromatic compounds in urban air, Environ. Sci. Technol., 1998, 32(10): 1494–1502.
Jang, M., Kamens, R., A predictive model for adsorptive gas partitioning of SOCs on fine atmospheric inorganic dust particles, Environ. Sci. Technol., 1999, 33(11): 1825–1831.
Kamlet, M. J., Doherty, R. M., Abboud, J. L. M. et al., Solubility—A new look, Chemtech., 1986, 16: 566–576.
Wilson, L. Y., Famini, G. R., Using theoretical descriptors in quantitative structure activity relationships: some toxicological indices, J. Med. Chem., 1991, 34(5): 1668–1674.
Chen, J. W., Yang, L. H., Wang, L. S., Using theoretical linear solvation energy relationships in predicting octanol/air partition coefficients of some Halogenated Aromatic Hydrocarbons, Environmental Chemistry (in Chinese), 1997, 11(3): 215.
Zou, J. W., Li, J. B., Yu, Q. L. et al., A quantitative structure-hydrophobic property relationship study for two local anesthetics based on TLSER method, Computers and Applied Chemistry (in Chinese), 2000, 17(1): 32.
Zou, J. W., Shang, Z. C., Yi, P. G et al., Studies on the solvent effects of four isomerization reactions by using theoretical descriptors, Chinese Journal of Organic Chemistry (in Chinese), 2000, 20(4): 537–541.
Chen, J. W., Wang, L. S., Using MTLSER model and AM1 Hamiltonian in quantitative structure activity relationship studies of alky (1-phenylsulfonyl) cycloalkane-carboxylates, Chemosphere, 1997, 35(3): 623–631.
Wang, H. J., Zou, J. W., Hong, M. L., A QSPR study on n-octanol/water partition coefficients of cyclic C-7 hydrocarbons and their derivatives based on modified TLSER model, Computers and Applied Chemistry (in Chinese), 2002, 19(4): 520–521.
Zhang, C. L., Feng, L., Wei, J., Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors, Chinese Science Bulletin, 2002, 47(7): 522–524.
Dabrowski, A., Tertykh, V. A., Adsorption new and modified inorganic sorbents, Colloids and Surfaces, 1996, 116(3): 317–318.
Barnabe, N., Laurier, P., Polycyclic aromatic hydrocarbons in the air in St. Lawrence Basin, Environ. Sci. Technol., 2003, 37(10): 2094–2099.
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Sun, C., Feng, L. Approach to predict partitioning of organic compounds from air into airborne particulate. Chin.Sci.Bull. 50, 1696–1698 (2005). https://doi.org/10.1360/982004-669
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DOI: https://doi.org/10.1360/982004-669