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《Chongqing Environmental Science》 2003-12
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Statistic Analyses on Structure and Biodegradability of Monocyclic Aromatic Compounds

Lu Guanghua,Li Yumei,Wang Chao (Co11ege of Environmental Science and Engineering, Hohai University,Nanjing 210098)  
The energy of the highest occupied molecular orbital(E HOMO),the energy of the lowest unoccupied molecular orbital(E LUMO),the heat of formation(H f),the molecular weight(M w),the total surface area(TSA),and the dipole moment(μ) of 42 monocyclic aromatic compounds were calculated by the quantum chemical method MOPAC6.0-AMl.The logarithm of n-octanol/water partition coefficient(1gP) was obtained from ClogP for Window software,Though the factor analysis for the above 7 structural parameters,three principle components extracted could be used to reflect most structural information of compounds.The cluster analysis was completed on the basis of the factor scores of compounds.The quantitative structure-biodegradability relationship study was performed with the biodegradability of varied subgroups by the linear regression analysis method,and a series of equations were yielded.The biodegradability studied is related mainly to the electron effect of substituent.
【CateGory Index】: X172
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