Relationship between the Biodegradability and Structure of Polycyclic Aromatic Hydrocarbons

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 polyeyelie aromatic hydrocarbons, and the effect of second-order valence molecular connectivity index （^2X^V）, the third-order valence molecular connectivity index （^3X^V） and molar refractivity （Rm） should not be ignored.