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- W2124535462 abstract "Postmortem redistribution (PMR) constitutes a multifaceted process, which complicates the interpretation of drug concentrations by forensic toxicologists. The present study aimed to apply quantitative structure–activity relationship (QSAR) analysis for modeling PMR data of structurally related drugs, 10 benzodiazepines and 10 tricyclic antidepressants. For benzodiazepines, an adequate QSAR model was obtained (R2 = 0.98, Q2 = 0.88, RMSEE = 0.12), in which energy, ionization and molecular size exerted significant impact. For tricyclic antidepressants, an adequate QSAR model with slightly inferior statistics (R2 = 0.95, Q2 = 0.87, RMSEE = 0.29) was established after exclusion of maprotiline, in which energy parameters, basicity character and lipophilicity exerted significant contribution. Thus, QSAR analysis could be used as a complementary tool to provide an informative illustration of the contributing molecular, physicochemical and structural properties in PMR process. However, the complexity, non-static and time-dependent nature of PMR endpoints raises serious concerns whether QSAR methodology could predict the degree of redistribution, highlighting the need for animal-derived PMR data." @default.
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- W2124535462 date "2014-03-28" @default.
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- W2124535462 title "Applying Quantitative Structure–Activity Relationship (QSAR) Methodology for Modeling Postmortem Redistribution of Benzodiazepines and Tricyclic Antidepressants" @default.
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- W2124535462 doi "https://doi.org/10.1093/jat/bku025" @default.
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