Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons

Autores
Tueros, Matías Jorge; Castro, Eduardo Alberto; Toropov, Andrey A.
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.
Centro de Química Inorgánica
Materia
Química
Detour matrix
Hydrophobicity
Topological indices
Polyaromatic hydrocarbons
QSAR/QSPR theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/131361
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/131361
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbonsTueros, Matías JorgeCastro, Eduardo AlbertoToropov, Andrey A.QuímicaDetour matrixHydrophobicityTopological indicesPolyaromatic hydrocarbonsQSAR/QSPR theoryMaximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.Centro de Química Inorgánica2001info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf178-183http://sedici.unlp.edu.ar/handle/10915/131361enginfo:eu-repo/semantics/altIdentifier/issn/1610-2940info:eu-repo/semantics/altIdentifier/issn/0948-5023info:eu-repo/semantics/altIdentifier/doi/10.1007/s008940100029info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-11-26T10:09:44Zoai:sedici.unlp.edu.ar:10915/131361Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-11-26 10:09:44.672SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
title Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
spellingShingle Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
Tueros, Matías Jorge
Química
Detour matrix
Hydrophobicity
Topological indices
Polyaromatic hydrocarbons
QSAR/QSPR theory
title_short Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
title_full Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
title_fullStr Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
title_full_unstemmed Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
title_sort Maximum topological distance-based indices as molecular descriptors for QSPR 3 : Calculation of the hydrophobicity of polyaromatic hydrocarbons
dc.creator.none.fl_str_mv Tueros, Matías Jorge
Castro, Eduardo Alberto
Toropov, Andrey A.
author Tueros, Matías Jorge
author_facet Tueros, Matías Jorge
Castro, Eduardo Alberto
Toropov, Andrey A.
author_role author
author2 Castro, Eduardo Alberto
Toropov, Andrey A.
author2_role author
author
dc.subject.none.fl_str_mv Química
Detour matrix
Hydrophobicity
Topological indices
Polyaromatic hydrocarbons
QSAR/QSPR theory
topic Química
Detour matrix
Hydrophobicity
Topological indices
Polyaromatic hydrocarbons
QSAR/QSPR theory
dc.description.none.fl_txt_mv Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.
Centro de Química Inorgánica
description Maximum topological distance-based indices are used together with standard ones to compute the hydrophobicity of polyaromatic hydrocarbons. Several variables and higher-order regression equations are computed and shown to be excellent predictors for the chosen physical-chemistry property. This new alternative offers advantages the usual manner of deriving global topological indices for QSPR. Some possible future extensions are pointed out.
publishDate 2001
dc.date.none.fl_str_mv 2001
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/131361
url http://sedici.unlp.edu.ar/handle/10915/131361
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1610-2940
info:eu-repo/semantics/altIdentifier/issn/0948-5023
info:eu-repo/semantics/altIdentifier/doi/10.1007/s008940100029
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
178-183
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.011256

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