New Molecular Descriptors based upon the Euler Equations for Chemical Graphs

Autores
Duchowicz, Pablo Román; Bucknum, Michael J.; Castro, Eduardo Alberto
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.
Facultad de Ciencias Exactas
Materia
Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
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:10915/136810
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/136810
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling New Molecular Descriptors based upon the Euler Equations for Chemical GraphsDuchowicz, Pablo RománBucknum, Michael J.Castro, Eduardo AlbertoQuímicaQSPR theorypolycyclic aromatic hydrocarbonsEuler equationsSchlaefli indexesThe Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.Facultad de Ciencias Exactas2006-03-13info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf193-208http://sedici.unlp.edu.ar/handle/10915/136810enginfo:eu-repo/semantics/altIdentifier/issn/0259-9791info:eu-repo/semantics/altIdentifier/issn/1572-8897info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-006-9070-4info: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:UNLP2025-09-03T11:04:38Zoai:sedici.unlp.edu.ar:10915/136810Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:04:38.512SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
spellingShingle New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
Duchowicz, Pablo Román
Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
title_short New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_full New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_fullStr New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_full_unstemmed New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
title_sort New Molecular Descriptors based upon the Euler Equations for Chemical Graphs
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Bucknum, Michael J.
Castro, Eduardo Alberto
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Bucknum, Michael J.
Castro, Eduardo Alberto
author_role author
author2 Bucknum, Michael J.
Castro, Eduardo Alberto
author2_role author
author
dc.subject.none.fl_str_mv Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
topic Química
QSPR theory
polycyclic aromatic hydrocarbons
Euler equations
Schlaefli indexes
dc.description.none.fl_txt_mv The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.
Facultad de Ciencias Exactas
description The Euler equations for the chemical graphs are an extension of such equations for the polyhedra. These equations admit several potential forms of molecular descriptors that can be used in the characterizations of the properties of polycyclic aromatic hydrocarbons (PAH) in a typical Quantitative Structure Property–Activity Relationship (QSPR-QSAR). In this paper we describe the nature of these Euler relations for hydrocarbon graphs and the descriptors they admit, applying them to predict 37 boiling points (BP), 26 n-octanol/water partition coefficients (log(kow)), and 47 retention time indexes (RI) for reversed-phase liquid chromatography analysis. Final results suggest that these new descriptors can be used to complement others in a QSPR-QSAR study.
publishDate 2006
dc.date.none.fl_str_mv 2006-03-13
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/10915/136810
url http://sedici.unlp.edu.ar/handle/10915/136810
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0259-9791
info:eu-repo/semantics/altIdentifier/issn/1572-8897
info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-006-9070-4
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
193-208
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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