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...
Guardado en:
Autores principales: | , , |
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Formato: | Articulo |
Lenguaje: | Inglés |
Publicado: |
2007
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Materias: | |
Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/135822 |
Aporte de: |
id |
I19-R120-10915-135822 |
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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 |
_version_ |
1764820455663861761 |