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

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...

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Bibliographic Details
Published in:Open Chemistry 2004-09, Vol.2 (3), p.500-523
Main Authors: Castro, Eduardo, Toropov, Andrey, Nesterova, Alexandra, Nabiev, Ozad
Format: Article
Language:English
Subjects:
Aqueous solubility
graph invariants
polychlorinated biphenyls
QSPR modeling
topological descriptors
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Summary: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.
ISSN:2391-5420
2391-5420
DOI:10.2478/BF02476204