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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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We have obtained the enthalpies of formation from elements of a representative set of 158 coordination compounds resorting to the QSPR theory. The basic variables to determine the regression equations are the correlation weights of the nearest neighboring codes. Both linear and quadratic fitting relationships were determined as well as an optimal exponent method. Statistical parameters are quite satisfactory and they show the suitability of this sort of methodology to predict molecular enthalpies of formation.

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