MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES

We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in Gold Rush, Black Beauty and Patty Green zucchini subspecies. We...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	BARAHONA-URBINA,CAMILA, NUÑEZ-GONZALEZ,SOLANGE, GÓMEZ-JERIA,JUAN S
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2012
Materias:	Persistent organic pollutants QSAR SAR reactivity indices ZINDO/1 pumpkin species zucchini species
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400032
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072012000400032
record_format	dspace
spelling	oai:scielo:S0717-970720120004000322013-04-04MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIESBARAHONA-URBINA,CAMILANUÑEZ-GONZALEZ,SOLANGEGÓMEZ-JERIA,JUAN S Persistent organic pollutants QSAR SAR reactivity indices ZINDO/1 pumpkin species zucchini species We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in Gold Rush, Black Beauty and Patty Green zucchini subspecies. We employed a model-based quantum-chemical approach and Linear Multiple Regression Analysis to correlate local atomic reactivity indices with accumulation capacities. We found several statistically significant relationships involving local reactivity indices, namely total and local atomic superdelocalizabilities, Fukui indices and net charges. This study, contrary to statistically-backed ones, is able to provide a microscopic insight of the mechanisms involved in the uptake process.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.57 n.4 20122012-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400032en10.4067/S0717-97072012000400032
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Persistent organic pollutants QSAR SAR reactivity indices ZINDO/1 pumpkin species zucchini species
spellingShingle	Persistent organic pollutants QSAR SAR reactivity indices ZINDO/1 pumpkin species zucchini species BARAHONA-URBINA,CAMILA NUÑEZ-GONZALEZ,SOLANGE GÓMEZ-JERIA,JUAN S MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
description	We report the results of a search of formal relationships between accumulation data and molecular structure for some pollutant molecules (polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans and polychlorinated biphenyls) in Gold Rush, Black Beauty and Patty Green zucchini subspecies. We employed a model-based quantum-chemical approach and Linear Multiple Regression Analysis to correlate local atomic reactivity indices with accumulation capacities. We found several statistically significant relationships involving local reactivity indices, namely total and local atomic superdelocalizabilities, Fukui indices and net charges. This study, contrary to statistically-backed ones, is able to provide a microscopic insight of the mechanisms involved in the uptake process.
author	BARAHONA-URBINA,CAMILA NUÑEZ-GONZALEZ,SOLANGE GÓMEZ-JERIA,JUAN S
author_facet	BARAHONA-URBINA,CAMILA NUÑEZ-GONZALEZ,SOLANGE GÓMEZ-JERIA,JUAN S
author_sort	BARAHONA-URBINA,CAMILA
title	MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
title_short	MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
title_full	MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
title_fullStr	MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
title_full_unstemmed	MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES
title_sort	model-based quantum-chemical study of the uptake of some polychlorinated pollutant compounds by zucchini subspecies
publisher	Sociedad Chilena de Química
publishDate	2012
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000400032
work_keys_str_mv	AT barahonaurbinacamila modelbasedquantumchemicalstudyoftheuptakeofsomepolychlorinatedpollutantcompoundsbyzucchinisubspecies AT nunezgonzalezsolange modelbasedquantumchemicalstudyoftheuptakeofsomepolychlorinatedpollutantcompoundsbyzucchinisubspecies AT gomezjeriajuans modelbasedquantumchemicalstudyoftheuptakeofsomepolychlorinatedpollutantcompoundsbyzucchinisubspecies
_version_	1718445478570360832

MODEL-BASED QUANTUM-CHEMICAL STUDY OF THE UPTAKE OF SOME POLYCHLORINATED POLLUTANT COMPOUNDS BY ZUCCHINI SUBSPECIES

Ejemplares similares