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An LD 50 model for predicting psychotropic drug toxicity using biopartitioning micellar chromatography
Author(s) -
QuiñonesTorrelo C.,
SagradoVives S.,
VillanuevaCamañas R. M.,
MedinaHernández M. J.
Publication year - 2001
Publication title -
biomedical chromatography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.4
H-Index - 65
eISSN - 1099-0801
pISSN - 0269-3879
DOI - 10.1002/bmc.24
Subject(s) - chemistry , micellar liquid chromatography , chromatography , toxicity , quantitative structure–activity relationship , drug , acute toxicity , pharmacology , stereochemistry , micelle , organic chemistry , medicine , aqueous solution
The LD 50 determination is the main way to measure the acute toxicity of all types of substances. At the present time, however, there is increasing opposition to the use of living animals in research and testing activities from animal rights groups as well as some scientists. Nevertheless, the need to have a tool for estimating the potential toxicity of new compounds for human consumption has encouraged the development of alternative methods. Under adequate conditions, the partitioning in micellar liquid chromatography can describe the drug biopartitioning. We have named this chromatographic system biopartitioning micellar chromatography (BMC). In this paper, an LD 50 QRAR model developed for psychotropic drugs from their retention data in BMC, is described. The model's ability to predict new psychotropic drug toxicity is statistically proved. Copyright © 2001 John Wiley & Sons, Ltd. Abbreviations used: BMC biopartitioning micellas chromatographyQRAR quantitative retention–activity relationshipsQSAR quantitative structure–activity relationshipsRMSEC root‐mean‐square error of calibrationRMSECV root‐mean‐square error of cross‐validation.