Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids

The results of a QSPR study of the toxicity of carboxylic acids in aqueous solution are reported. The molecular set comprises 35 carboxylic acids with the corresponding pK; a values in water. The set of molecular and topological parameters includes electrotopological state of the carboxy and methyl...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Maguna, F. P., Núñez, María B., Okulik, Nora Beatriz, Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2003
Materias:
Química
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/147031
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-147031
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
spellingShingle Química
Maguna, F. P.
Núñez, María B.
Okulik, Nora Beatriz
Castro, Eduardo Alberto
Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
topic_facet Química
description The results of a QSPR study of the toxicity of carboxylic acids in aqueous solution are reported. The molecular set comprises 35 carboxylic acids with the corresponding pK; a values in water. The set of molecular and topological parameters includes electrotopological state of the carboxy and methyl groups, molar refractivity, refractive index, n-octanol-water partition coefficient logKo/w, surface tension, and polarizability. Quite reasonable estimates are obtained, which improve the results of previous theoretical calculations.
format Articulo
Articulo
author Maguna, F. P.
Núñez, María B.
Okulik, Nora Beatriz
Castro, Eduardo Alberto
author_facet Maguna, F. P.
Núñez, María B.
Okulik, Nora Beatriz
Castro, Eduardo Alberto
author_sort Maguna, F. P.
title Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
title_short Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
title_full Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
title_fullStr Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
title_full_unstemmed Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids
title_sort improved qsar analysis of the toxicity of aliphatic carboxylic acids
publishDate 2003
url http://sedici.unlp.edu.ar/handle/10915/147031
work_keys_str_mv AT magunafp improvedqsaranalysisofthetoxicityofaliphaticcarboxylicacids
AT nunezmariab improvedqsaranalysisofthetoxicityofaliphaticcarboxylicacids
AT okuliknorabeatriz improvedqsaranalysisofthetoxicityofaliphaticcarboxylicacids
AT castroeduardoalberto improvedqsaranalysisofthetoxicityofaliphaticcarboxylicacids
bdutipo_str Repositorios
_version_ 1764820460787204100

Ejemplares similares