Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity
Autor(a) principal: | |
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Data de Publicação: | 2004 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Journal of the Brazilian Chemical Society (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000200005 |
Resumo: | The semi-empirical topological index, previously developed by Heinzen and Yunes, has been applied to predict the chromatographic retention of aliphatic ketones and aldehydes on stationary phases of different polarities (HP-1, HP-50, DB-210 and Innowax). Simple linear regressions between the retention indices and the semi-empirical topological indices (RI = a + bI ET) were established for each stationary phase separately, showing satisfactory statistical parameters. The polarity of the stationary phases, indicated by McReynolds polarity (P R), is reflected in the coefficients of the equations (a and b) obtained for HP-1, HP-50 and DB-210, which linearly vary as the polarity of the stationary phase increases (intercept). Statistical analyses showed that the quantitative structure-chromatographic retention relationship (QSRR) models obtained on stationary phases of low-to-medium polarity (HP-1 and HP-50) have higher stability and predictive ability than those on polar stationary phases (DB-210 and Innowax). Thus, it can be concluded that the semi-empirical topological method, using only one descriptor, yielded better results on low-to-medium polarity stationary phases than methods that used multiple descriptors. |
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Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarityQSRRtopological descriptorsemi-empirical topological indexaldehydesketonesThe semi-empirical topological index, previously developed by Heinzen and Yunes, has been applied to predict the chromatographic retention of aliphatic ketones and aldehydes on stationary phases of different polarities (HP-1, HP-50, DB-210 and Innowax). Simple linear regressions between the retention indices and the semi-empirical topological indices (RI = a + bI ET) were established for each stationary phase separately, showing satisfactory statistical parameters. The polarity of the stationary phases, indicated by McReynolds polarity (P R), is reflected in the coefficients of the equations (a and b) obtained for HP-1, HP-50 and DB-210, which linearly vary as the polarity of the stationary phase increases (intercept). Statistical analyses showed that the quantitative structure-chromatographic retention relationship (QSRR) models obtained on stationary phases of low-to-medium polarity (HP-1 and HP-50) have higher stability and predictive ability than those on polar stationary phases (DB-210 and Innowax). Thus, it can be concluded that the semi-empirical topological method, using only one descriptor, yielded better results on low-to-medium polarity stationary phases than methods that used multiple descriptors.Sociedade Brasileira de Química2004-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000200005Journal of the Brazilian Chemical Society v.15 n.2 2004reponame:Journal of the Brazilian Chemical Society (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0103-50532004000200005info:eu-repo/semantics/openAccessJunkes,Berenice da S.Amboni,Renata D. de M. C.Yunes,Rosendo A.Heinzen,Vilma E. F.eng2004-06-29T00:00:00Zoai:scielo:S0103-50532004000200005Revistahttp://jbcs.sbq.org.brONGhttps://old.scielo.br/oai/scielo-oai.php||office@jbcs.sbq.org.br1678-47900103-5053opendoar:2004-06-29T00:00Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
title |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
spellingShingle |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity Junkes,Berenice da S. QSRR topological descriptor semi-empirical topological index aldehydes ketones |
title_short |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
title_full |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
title_fullStr |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
title_full_unstemmed |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
title_sort |
Application of the semi-empirical topological index in quantitative structure-chromatographic retention relationship (QSRR) studies of aliphatic ketones and aldehydes on stationary phases of different polarity |
author |
Junkes,Berenice da S. |
author_facet |
Junkes,Berenice da S. Amboni,Renata D. de M. C. Yunes,Rosendo A. Heinzen,Vilma E. F. |
author_role |
author |
author2 |
Amboni,Renata D. de M. C. Yunes,Rosendo A. Heinzen,Vilma E. F. |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Junkes,Berenice da S. Amboni,Renata D. de M. C. Yunes,Rosendo A. Heinzen,Vilma E. F. |
dc.subject.por.fl_str_mv |
QSRR topological descriptor semi-empirical topological index aldehydes ketones |
topic |
QSRR topological descriptor semi-empirical topological index aldehydes ketones |
description |
The semi-empirical topological index, previously developed by Heinzen and Yunes, has been applied to predict the chromatographic retention of aliphatic ketones and aldehydes on stationary phases of different polarities (HP-1, HP-50, DB-210 and Innowax). Simple linear regressions between the retention indices and the semi-empirical topological indices (RI = a + bI ET) were established for each stationary phase separately, showing satisfactory statistical parameters. The polarity of the stationary phases, indicated by McReynolds polarity (P R), is reflected in the coefficients of the equations (a and b) obtained for HP-1, HP-50 and DB-210, which linearly vary as the polarity of the stationary phase increases (intercept). Statistical analyses showed that the quantitative structure-chromatographic retention relationship (QSRR) models obtained on stationary phases of low-to-medium polarity (HP-1 and HP-50) have higher stability and predictive ability than those on polar stationary phases (DB-210 and Innowax). Thus, it can be concluded that the semi-empirical topological method, using only one descriptor, yielded better results on low-to-medium polarity stationary phases than methods that used multiple descriptors. |
publishDate |
2004 |
dc.date.none.fl_str_mv |
2004-04-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000200005 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000200005 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/S0103-50532004000200005 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Journal of the Brazilian Chemical Society v.15 n.2 2004 reponame:Journal of the Brazilian Chemical Society (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Journal of the Brazilian Chemical Society (Online) |
collection |
Journal of the Brazilian Chemical Society (Online) |
repository.name.fl_str_mv |
Journal of the Brazilian Chemical Society (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
||office@jbcs.sbq.org.br |
_version_ |
1750318165696446464 |