CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS

CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS

The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (electron affinity, dipole moment and HOMO-LUMO gap) calculated from the AM1 method. The PAH-DNA interaction model is based on the unsynchronized resonating valence bond theory (RVB) developed by L. Pauling. The QSAR study reproduces the experimental values ​​of LD50 in rats with 95% confidence. The PCA analysis classify all the selected compounds as potential carcinogens, an important result since many of these PAH are not classified as carcinogens, indicating the need for an urgent revision of its classification.

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Bibliographic Details
Main Authors: Bernardo,Douglas L., Barros,Karina A., Silva,Renato C., Pavão,Antonio C.
Format: Digital revista
Language:Portuguese
Published: Sociedade Brasileira de Química 2016
Online Access:http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700789
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spelling oai:scielo:S0100-404220160007007892016-09-15CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOSBernardo,Douglas L.Barros,Karina A.Silva,Renato C.Pavão,Antonio C. polycyclic aromatic hydrocarbon (PAH) quantitative structure-activity relationship (QSAR) LD50 principal component analysis (PCA) AM1 calculations The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (electron affinity, dipole moment and HOMO-LUMO gap) calculated from the AM1 method. The PAH-DNA interaction model is based on the unsynchronized resonating valence bond theory (RVB) developed by L. Pauling. The QSAR study reproduces the experimental values ​​of LD50 in rats with 95% confidence. The PCA analysis classify all the selected compounds as potential carcinogens, an important result since many of these PAH are not classified as carcinogens, indicating the need for an urgent revision of its classification.info:eu-repo/semantics/openAccessSociedade Brasileira de QuímicaQuímica Nova v.39 n.7 20162016-08-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700789pt10.5935/0100-4042.20160093
institution SCIELO
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country Brasil
countrycode BR
component Revista
access En linea
databasecode rev-scielo-br
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region America del Sur
libraryname SciELO
language Portuguese
format Digital
author Bernardo,Douglas L.
Barros,Karina A.
Silva,Renato C.
Pavão,Antonio C.
spellingShingle Bernardo,Douglas L.
Barros,Karina A.
Silva,Renato C.
Pavão,Antonio C.
CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
author_facet Bernardo,Douglas L.
Barros,Karina A.
Silva,Renato C.
Pavão,Antonio C.
author_sort Bernardo,Douglas L.
title CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
title_short CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
title_full CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
title_fullStr CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
title_full_unstemmed CARCINOGENICIDADE DE HIDROCARBONETOS POLICÍCLICOS AROMÁTICOS
title_sort carcinogenicidade de hidrocarbonetos policíclicos aromáticos
description The assessment of the carcinogenic potential of polycyclic aromatic hydrocarbons (PAH) is obtained by a principal component analysis (PCA) and quantitative structure-activity relationship (QSAR) using hydrophobic (LogP), stereo and electronic parameters (electron affinity, dipole moment and HOMO-LUMO gap) calculated from the AM1 method. The PAH-DNA interaction model is based on the unsynchronized resonating valence bond theory (RVB) developed by L. Pauling. The QSAR study reproduces the experimental values ​​of LD50 in rats with 95% confidence. The PCA analysis classify all the selected compounds as potential carcinogens, an important result since many of these PAH are not classified as carcinogens, indicating the need for an urgent revision of its classification.
publisher Sociedade Brasileira de Química
publishDate 2016
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422016000700789
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AT silvarenatoc carcinogenicidadedehidrocarbonetospoliciclicosaromaticos
AT pavaoantonioc carcinogenicidadedehidrocarbonetospoliciclicosaromaticos
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