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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access September 1, 2004

QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

Eduardo Castro, Andrey Toropov, Alexandra Nesterova and Ozad Nabiev
From the journal Open Chemistry

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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Published Online: 2004-9-1
Published in Print: 2004-9-1

© 2004 Versita Warsaw

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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