Prediction of n-octanol/waterpartition coefficients of polychlorinated biphenyls by use of computer calculated molecular properties
作者： Masakazu Makino
DOI: 10.1016/S0045-6535(98)00034-4
关键词: Linear regression 、 Accessible surface area 、 Electron affinity 、 Computational chemistry 、 Analytical chemistry 、 Correlation coefficient 、 Chemistry 、 Partition coefficient 、 Ionization energy 、 Dipole 、 Octanol
摘要: Abstract The logarithmic n-octanol/water partition coefficients(logKow) of 139 congeners polychlorinated biphenyls were predicted by a multilinear regression analysis. equation was derived on the basis six descriptors, molecular weight(MW), heat formation(HoF), solvent accessible surface area(SAS), ionization potential(Ip), electron affinity(EA), and dipole moment(μ) calculated use MNDO-AM1 COSMO method in MOPAC93 revision 2 program package. square correlation coefficient between observed IogKow 0.9542, value F-test 0.7857.
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