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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Detalles Bibliográficos
Autores principales: Castro, Eduardo Alberto, Toropov, Andrey A., Nesterova, Alexandra I., Nabiev, Ozad M.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2004
Materias:
Ciencias Exactas
Química
Aqueous solubility
Graph invariants
Polychlorinated biphenyls
QSPR modeling
Topological descriptors
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/84407
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-84407
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Aqueous solubility
Graph invariants
Polychlorinated biphenyls
QSPR modeling
Topological descriptors
spellingShingle Ciencias Exactas
Química
Aqueous solubility
Graph invariants
Polychlorinated biphenyls
QSPR modeling
Topological descriptors
Castro, Eduardo Alberto
Toropov, Andrey A.
Nesterova, Alexandra I.
Nabiev, Ozad M.
QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
topic_facet Ciencias Exactas
Química
Aqueous solubility
Graph invariants
Polychlorinated biphenyls
QSPR modeling
Topological descriptors
description 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.
format Articulo
Articulo
author Castro, Eduardo Alberto
Toropov, Andrey A.
Nesterova, Alexandra I.
Nabiev, Ozad M.
author_facet Castro, Eduardo Alberto
Toropov, Andrey A.
Nesterova, Alexandra I.
Nabiev, Ozad M.
author_sort Castro, Eduardo Alberto
title QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
title_short QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
title_full QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
title_fullStr QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
title_full_unstemmed QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
title_sort qspr modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
publishDate 2004
url http://sedici.unlp.edu.ar/handle/10915/84407
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AT toropovandreya qsprmodelingaqueoussolubilityofpolychlorinatedbiphenylsbyoptimizationofcorrelationweightsoflocalandglobalgraphinvariants
AT nesterovaalexandrai qsprmodelingaqueoussolubilityofpolychlorinatedbiphenylsbyoptimizationofcorrelationweightsoflocalandglobalgraphinvariants
AT nabievozadm qsprmodelingaqueoussolubilityofpolychlorinatedbiphenylsbyoptimizationofcorrelationweightsoflocalandglobalgraphinvariants
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