Partial Order Ranking for the aqueous toxicity of aromatic mixtures

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...

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Autores principales: Duchowicz, Pablo Román, Vitale, Martín Gustavo, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2007
Materias:
Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/135822
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-135822
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
spellingShingle Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
Partial Order Ranking for the aqueous toxicity of aromatic mixtures
topic_facet Química
QSPR–QSAR theory
Least Squares method
Partial Order Ranking
Vibrio fischeri
Octanol/water partition coefficient
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.
format Articulo
Articulo
author Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
author_facet Duchowicz, Pablo Román
Vitale, Martín Gustavo
Castro, Eduardo Alberto
author_sort Duchowicz, Pablo Román
title Partial Order Ranking for the aqueous toxicity of aromatic mixtures
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
publishDate 2007
url http://sedici.unlp.edu.ar/handle/10915/135822
work_keys_str_mv AT duchowiczpabloroman partialorderrankingfortheaqueoustoxicityofaromaticmixtures
AT vitalemartingustavo partialorderrankingfortheaqueoustoxicityofaromaticmixtures
AT castroeduardoalberto partialorderrankingfortheaqueoustoxicityofaromaticmixtures
bdutipo_str Repositorios
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