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21 Physicochemical and quantum chemical parameters of 17 kinds of polycyclic aromatic hydrocarbons were calculated by using semi-empirical MOPAC AM1 method. By means of Partial Least Squares (PLS), quantitative structure-biodegradation relationship (QSBR) study was performed with the logarithm of specific biodegradation rates (logKb). The optimal model was obtained, and the result showed that the first-order molecular connectivity index (1X), the energy of the lowest unoccupied molecular orbital (Elumo), logarithm of n-octyl alcohol/water partition coefficient (logP) and torsion energy (Et) are the dominant factors governing the biodegradability of polycyclic aromatic hydrocarbons, and the effect of second-order valence molecular connectivity index (2XV), the third-order valence molecular connectivity index (3XV) and molar refractivity (Rm) should not be ignored.
21 Physicochemical and quantum chemical parameters of 17 kinds of polycyclic aromatic hydrocarbons were calculated by using semi-empirical MOPAC AM1 method. By means of Partial Least Squares (PLS), quantitative structure-biodegradation relationship (QSBR) study was performed with the logarithm of specific The optimal model was obtained, and the result showed that the first-order molecular connectivity index (1X), the energy of the lowest unoccupied molecular orbital (Elumo), logarithm of n-octyl alcohol / water partition coefficient (logP) and torsion energy (Et) are the dominant factors governing the biodegradability of polycyclic aromatic hydrocarbons, and the effect of second-order valence molecular connectivity index (2XV), the third-order valence molecular connectivity index (3XV) and molar refractivity (Rm) should not be ignored.