QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS

The elimination rate of the polychlorinated biphenyls (PCBs) in humans is of great environmental importance, as represented by their half-lives (t1/2). Based on the literature, a database of this toxickinetic variable for PCBs in humans is elaborated. 14 PCB structures with known half-lives are opti...

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Autores principales:	Isaura OSPINO M., Isaías LANS V., Jesús OLIVERO V., Ricardo VIVAS R.
Formato:	article
Lenguaje:	EN
Publicado:	Universidad de Antioquia 2009
Materias:	PCBs half life atomic charge congener QSAR molecular descriptor. Food processing and manufacture TP368-456 Pharmaceutical industry HD9665-9675
Acceso en línea:	https://doaj.org/article/705d06a8f39a4107988adafca6709b73
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spelling	oai:doaj.org-article:705d06a8f39a4107988adafca6709b732021-11-19T04:23:27ZQSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS0121-40042145-2660https://doaj.org/article/705d06a8f39a4107988adafca6709b732009-02-01T00:00:00Zhttps://revistas.udea.edu.co/index.php/vitae/article/view/484https://doaj.org/toc/0121-4004https://doaj.org/toc/2145-2660The elimination rate of the polychlorinated biphenyls (PCBs) in humans is of great environmental importance, as represented by their half-lives (t1/2). Based on the literature, a database of this toxickinetic variable for PCBs in humans is elaborated. 14 PCB structures with known half-lives are optimized, making a previous scan of the dihedral angle between the two phenyl rings, using AM1 to find the most stable conformation. Substituted mono-orto PCBs present an approximate dihedral angle of 120°, and the substituted poly-orto of 90°. Several descriptors are calculated from optimized structures using B3LYP/6-31G**. The molecular descriptors are associated with the t1/2 values by multiple lineal regression analysis. This reveals that the t1/2 of PCBs is a function of the sum of atomic charges on the chlorine atoms (åQCl) and the sum of atomic charges for the carbon atoms in metaposition (ΣQC-meta). The regression coefficient value of the prediction model is 0.84, and the Pvalue is Isaura OSPINO M.Isaías LANS V.Jesús OLIVERO V.Ricardo VIVAS R.Universidad de AntioquiaarticlePCBshalf lifeatomic chargecongenerQSARmolecular descriptor.Food processing and manufactureTP368-456Pharmaceutical industryHD9665-9675ENVitae, Vol 12, Iss 1 (2009)
institution	DOAJ
collection	DOAJ
language	EN
topic	PCBs half life atomic charge congener QSAR molecular descriptor. Food processing and manufacture TP368-456 Pharmaceutical industry HD9665-9675
spellingShingle	PCBs half life atomic charge congener QSAR molecular descriptor. Food processing and manufacture TP368-456 Pharmaceutical industry HD9665-9675 Isaura OSPINO M. Isaías LANS V. Jesús OLIVERO V. Ricardo VIVAS R. QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
description	The elimination rate of the polychlorinated biphenyls (PCBs) in humans is of great environmental importance, as represented by their half-lives (t1/2). Based on the literature, a database of this toxickinetic variable for PCBs in humans is elaborated. 14 PCB structures with known half-lives are optimized, making a previous scan of the dihedral angle between the two phenyl rings, using AM1 to find the most stable conformation. Substituted mono-orto PCBs present an approximate dihedral angle of 120°, and the substituted poly-orto of 90°. Several descriptors are calculated from optimized structures using B3LYP/6-31G**. The molecular descriptors are associated with the t1/2 values by multiple lineal regression analysis. This reveals that the t1/2 of PCBs is a function of the sum of atomic charges on the chlorine atoms (åQCl) and the sum of atomic charges for the carbon atoms in metaposition (ΣQC-meta). The regression coefficient value of the prediction model is 0.84, and the Pvalue is
format	article
author	Isaura OSPINO M. Isaías LANS V. Jesús OLIVERO V. Ricardo VIVAS R.
author_facet	Isaura OSPINO M. Isaías LANS V. Jesús OLIVERO V. Ricardo VIVAS R.
author_sort	Isaura OSPINO M.
title	QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
title_short	QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
title_full	QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
title_fullStr	QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
title_full_unstemmed	QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS
title_sort	qsar model for the prediction of the half life of polychlorinated biphenyls in humans
publisher	Universidad de Antioquia
publishDate	2009
url	https://doaj.org/article/705d06a8f39a4107988adafca6709b73
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QSAR MODEL FOR THE PREDICTION OF THE HALF LIFE OF POLYCHLORINATED BIPHENYLS IN HUMANS

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