QSAR study for the fish toxicity of benzene derivatives

We searched Quantitative Structure-Toxicity models for predicting the fish toxicity against Poecilia reticulata elicited by a diverse set of 92 benzene derivatives. The simultaneous linear regression analyzes on 1176 constitutional, topological, geometrical, electronic, and lipophilic molecular desc...

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Autores principales: Duchowicz, Pablo Román, Marrugo, Juan J., Ortiz, Erlinda V., Castro, Eduardo Alberto, Vivas Reyes, Ricardo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2009
Materias:
Química
QSAR theory
replacement method
benzene derivatives
poecilia reticulata
pC
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/177409
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-177409
record_format dspace
spelling I19-R120-10915-1774092025-03-14T20:12:16Z http://sedici.unlp.edu.ar/handle/10915/177409 QSAR study for the fish toxicity of benzene derivatives Duchowicz, Pablo Román Marrugo, Juan J. Ortiz, Erlinda V. Castro, Eduardo Alberto Vivas Reyes, Ricardo 2009 2025-03-14T17:40:45Z en Química QSAR theory replacement method benzene derivatives poecilia reticulata pC We searched Quantitative Structure-Toxicity models for predicting the fish toxicity against Poecilia reticulata elicited by a diverse set of 92 benzene derivatives. The simultaneous linear regression analyzes on 1176 constitutional, topological, geometrical, electronic, and lipophilic molecular descriptors derived from the software Dragon lead to a three-parameter relationship characterized with correlation coefficient of calibration of R=0.953, Leave-one-out Cross Validation of Rloo=0.947, and test set validation of Rval=0.889, and compares fairly well with a previously reported model based on extended topo-chemical atom (ETA) indices. Our developed QSAR involves a topological descriptor as the most relevant variable for the set of chemicals, a 3D-MoRSE and a Radial Distribution Function descriptor that show low inter-correlations. Hemos estudiado algunos modelos de relaciones cuantitativas estructura-toxicidad para predecir la toxicidad de los peces hacia Poecilia reticulata obtenida a través de una serie de 92 derivados bencénicos. El análisis de regresión lineal simultáneo de 1176 descriptores moleculares constitucionales, topológicos, geométricos, electrónicos y lipofílicos provenientes del software Dragon conduce a una relación de tres parámetros caracterizada por un coeficiente de correlación de calibración de R = 0.953, un Leave-one-out Cross Validation de Rloo= 0.947 y un test de validación de Rval= 0.889 los cuales se comparan bastante bien con los modelos informados previamente basados en los índices extendidos átomo topo-químico (ETA). Nuestro desarrollo QSAR involucra un descriptor topológico como la variable más relevante para una serie de descriptores químicos, para descriptores 3D-MoRSE y para descriptores tipo Función Radial de Distribución los que muestran bajas intercorrelaciones. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas Articulo Articulo http://creativecommons.org/licenses/by-nc-sa/4.0/ Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) application/pdf 116-127
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
QSAR theory
replacement method
benzene derivatives
poecilia reticulata
pC
spellingShingle Química
QSAR theory
replacement method
benzene derivatives
poecilia reticulata
pC
Duchowicz, Pablo Román
Marrugo, Juan J.
Ortiz, Erlinda V.
Castro, Eduardo Alberto
Vivas Reyes, Ricardo
QSAR study for the fish toxicity of benzene derivatives
topic_facet Química
QSAR theory
replacement method
benzene derivatives
poecilia reticulata
pC
description We searched Quantitative Structure-Toxicity models for predicting the fish toxicity against Poecilia reticulata elicited by a diverse set of 92 benzene derivatives. The simultaneous linear regression analyzes on 1176 constitutional, topological, geometrical, electronic, and lipophilic molecular descriptors derived from the software Dragon lead to a three-parameter relationship characterized with correlation coefficient of calibration of R=0.953, Leave-one-out Cross Validation of Rloo=0.947, and test set validation of Rval=0.889, and compares fairly well with a previously reported model based on extended topo-chemical atom (ETA) indices. Our developed QSAR involves a topological descriptor as the most relevant variable for the set of chemicals, a 3D-MoRSE and a Radial Distribution Function descriptor that show low inter-correlations.
format Articulo
Articulo
author Duchowicz, Pablo Román
Marrugo, Juan J.
Ortiz, Erlinda V.
Castro, Eduardo Alberto
Vivas Reyes, Ricardo
author_facet Duchowicz, Pablo Román
Marrugo, Juan J.
Ortiz, Erlinda V.
Castro, Eduardo Alberto
Vivas Reyes, Ricardo
author_sort Duchowicz, Pablo Román
title QSAR study for the fish toxicity of benzene derivatives
title_short QSAR study for the fish toxicity of benzene derivatives
title_full QSAR study for the fish toxicity of benzene derivatives
title_fullStr QSAR study for the fish toxicity of benzene derivatives
title_full_unstemmed QSAR study for the fish toxicity of benzene derivatives
title_sort qsar study for the fish toxicity of benzene derivatives
publishDate 2009
url http://sedici.unlp.edu.ar/handle/10915/177409
work_keys_str_mv AT duchowiczpabloroman qsarstudyforthefishtoxicityofbenzenederivatives
AT marrugojuanj qsarstudyforthefishtoxicityofbenzenederivatives
AT ortizerlindav qsarstudyforthefishtoxicityofbenzenederivatives
AT castroeduardoalberto qsarstudyforthefishtoxicityofbenzenederivatives
AT vivasreyesricardo qsarstudyforthefishtoxicityofbenzenederivatives
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