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
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/135822
Ver los metadatos del registro completo
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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:UNLP2025-09-29T11:32:11Zoai: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:13292025-09-29 11:32:12.123SEDICI (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 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Articulo http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://sedici.unlp.edu.ar/handle/10915/135822 |
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http://sedici.unlp.edu.ar/handle/10915/135822 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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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 |
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info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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openAccess |
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http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) |
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application/pdf 541-549 |
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