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|metadata.artigo.dc.title:||MIA-QSTR study of different organic compounds to Pimephales promelas|
|metadata.artigo.dc.creator:||Freitas, Matheus P.|
Multivariate image analysis through quantitative structure toxicity relation (MIA-QSTR)
Multivariate image analysis (MIA)
Quantitative structure toxicity relationship (QSTR)
|metadata.artigo.dc.identifier.citation:||FREITAS, M. P. MIA-QSTR study of different organic compounds to Pimephales promelas. Medicinal Chemistry Research, [S.l.], v. 18, p. 648-655, Jan. 2009.|
|metadata.artigo.dc.description.abstract:||A quantitative structure–toxicity relationship (QSTR) model based on multivariate image analysis was built to predict the toxicity of 30 organic compounds against fathead minnow (Pimephales promelas), a fish species of wide occurrence. The derived multivariate image analysis (MIA) applied to QSTR (MIA-QSTR) model provided good correlation between chemical structure and toxicity, i.e., r 2 of 0.96, q 2 of 0.59, and q220%q20%2 of 0.61 – the squared correlation coefficients of the linear regression of experimental versus predicted 50% lethal concentration (LC50) plots for the calibration, leave-one-out,and leave-20%-out cross-validation, respectively. The method demonstrated the potential to be used as a tool for prediction of toxicity data in vertebrate animals.|
|Appears in Collections:||DQI - Artigos publicados em periódicos|
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