QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
Eduardo A. Castro1INIFTA, Departmento de Química Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Diag. 113 y 64, Suc. 4, C.C. 16, 1900, La Plata, ArgentinaAndrey A. Toropov2Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, UzbekistanA.I. Nesterova2Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, UzbekistanOzad Nabiev2Algorithm-Engineering Institute, Uzbekistan Academy of Sciences, F. Khodjaev Street 25, 700125, Tashkent, Uzbekistan
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Аннотация
Abstract Aqueous solubilities of polychlorinated biphenyls have been correlated with topological molecular descriptors which are functions of local and global invariants of labeled hydrogen filled graphs. Morgan extended connectivity and nearest neighboring codes have been used as local graph invariants. The number of chlorine atoms in biphenyls has been employed as a global graph invariant. Present results show that taking into account correlation weights of global invariants gives quite reasonable improvement of statistical characteristics for the prediction of aqueous solubilities of polychlorinated biphenyls.
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