Partial Order Ranking for the aqueous toxicity of aromatic mixtures

Autores
Duchowicz, Pablo Román; Vitale, Martín Gustavo; Castro, Eduardo Alberto
Año de publicación
2007
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/135822
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/135822
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Partial Order Ranking for the aqueous toxicity of aromatic mixturesDuchowicz, Pablo RománVitale, Martín GustavoCastro, Eduardo AlbertoQuímicaQSPR–QSAR theoryLeast Squares methodPartial Order RankingVibrio fischeriOctanol/water partition coefficientWe apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2007-12-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf541-549http://sedici.unlp.edu.ar/handle/10915/135822enginfo:eu-repo/semantics/altIdentifier/issn/0259-9791info:eu-repo/semantics/altIdentifier/issn/1572-8897info:eu-repo/semantics/altIdentifier/doi/10.1007/s10910-007-9327-6info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/Creative Commons Attribution 4.0 International (CC BY 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:13:06Zoai:sedici.unlp.edu.ar:10915/135822Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:13:06.394SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Partial Order Ranking for the aqueous toxicity of aromatic mixtures
title Partial Order Ranking for the aqueous toxicity of aromatic mixtures
spellingShingle Partial Order Ranking for the aqueous toxicity of aromatic mixtures
Duchowicz, Pablo Román
Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
title_short Partial Order Ranking for the aqueous toxicity of aromatic mixtures
title_full Partial Order Ranking for the aqueous toxicity of aromatic mixtures
title_fullStr Partial Order Ranking for the aqueous toxicity of aromatic mixtures
title_full_unstemmed Partial Order Ranking for the aqueous toxicity of aromatic mixtures
title_sort Partial Order Ranking for the aqueous toxicity of aromatic mixtures
dc.creator.none.fl_str_mv Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
author Duchowicz, Pablo Román
author_facet Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
author_role author
author2 Vitale, Martín Gustavo
Castro, Eduardo Alberto
author2_role author
author
dc.subject.none.fl_str_mv Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
topic Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
dc.description.none.fl_txt_mv We apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description We apply a predictive method based on Partial Order Ranking that employs a single molecular descriptor in the model and that is simple enough to perform calculations by hand. A comparison of this procedure with results obtained from the least squares technique is carried out, using aqueous toxicity values elicited by 67 compounds and their aromatic mixtures, and the octanol/water partition coefficient as structural descriptor. Both techniques verify that, by means of a previous classification of the compounds in polar and non-polar groups, it is possible to predict the joint toxicological effect.
publishDate 2007
dc.date.none.fl_str_mv 2007-12-08
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/10915/135822
url http://sedici.unlp.edu.ar/handle/10915/135822
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/s10910-007-9327-6
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
Creative Commons Attribution 4.0 International (CC BY 4.0)
dc.format.none.fl_str_mv application/pdf
541-549
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 12.982451

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