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

Eduardo A. Castro; Andrey A. Toropov; Alexandra I. Nesterova; Ozad M. Nabiev

doi:10.2478/BF02476204

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

Eduardo A. Castro, Andrey A. Toropov, Alexandra I. Nesterova, Ozad M. Nabiev

Istituto di Ricerche Farmacologiche "Mario Negri"

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	500-523
Number of pages	24
Journal	Central European Journal of Chemistry
Volume	2
Issue number	3
DOIs	https://doi.org/10.2478/BF02476204
Publication status	Published - Jul 2004

Keywords

Aqueous solubility
Graph invariants
Polychlorinated biphenyls
QSPR modeling
Topological descriptors

ASJC Scopus subject areas

Chemistry(all)

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10.2478/BF02476204

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

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.",

keywords = "Aqueous solubility, Graph invariants, Polychlorinated biphenyls, QSPR modeling, Topological descriptors",

author = "Castro, {Eduardo A.} and Toropov, {Andrey A.} and Nesterova, {Alexandra I.} and Nabiev, {Ozad M.}",

year = "2004",

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doi = "10.2478/BF02476204",

language = "English",

volume = "2",

pages = "500--523",

journal = "Central European Journal of Chemistry",

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T1 - QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants

AU - Castro, Eduardo A.

AU - Toropov, Andrey A.

AU - Nesterova, Alexandra I.

AU - Nabiev, Ozad M.

PY - 2004/7

Y1 - 2004/7

N2 - 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.

AB - 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.

KW - Aqueous solubility

KW - Graph invariants

KW - Polychlorinated biphenyls

KW - QSPR modeling

KW - Topological descriptors

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DO - 10.2478/BF02476204

M3 - Article

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JO - Central European Journal of Chemistry

JF - Central European Journal of Chemistry

SN - 1895-1066

IS - 3

ER -

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

Abstract

Keywords

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