Reversed-phase high-performance liquid chromatographic database of retention indices and UV spectra of toxicologically relevant substances and its interlaboratory use

Bogusz, M; Erkens, M.

doi:10.1016/0021-9673(94)85220-0

Cited by 75 publications

(22 citation statements)

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“…Uma alternativa para gerar dados comparáveis interlaboratorialmente em CLAE é a utilização de índices de retenção linear 11,12 . O conceito de índices de retenção, primeiramente desenvolvido para sistemas de CG, também foi aplicado em CLAE.…”

Section: Diferenciação-detecção Por Cromatografia Líquida De Alta Efiunclassified

“…Duas escalas são utilizadas, uma para compostos ácidos e neutros e outra para compostos básicos. Assume-se que a reprodutibilidade destes I T é constante em toda a faixa, permitindo o cálculo de índices de similaridade 2,11,12,31 . Analogamente ao procedimento utilizado em CG, são empregadas misturas contendo 6 a 8 fármacos como marcadores de retenção.…”

Section: Diferenciação-detecção Por Cromatografia Líquida De Alta Efiunclassified

“…Como resultado deste trabalho foram publicadas bases de dados com métodos e dados analíticos utilizando CCD e CG 3,4 . Posteriormente, diversos autores propuseram metodologias de ATS utilizando CLAE, especialmente com detectores de arranjo de diodos (DAD) [10][11][12][13][14][15][16][17][18][19][20][21][22] . Na identificação toxicológica baseada em bases de dados, devese levar em consideração que somente compostos cujos dados estejam inseridos na base em utilização poderão ser identificados.…”

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Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

Linden¹,

Sartori²,

Kellermann³

et al. 2007

Quím. Nova

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Recebido em 16/11/05; aceito em 9/5/06; publicado na web em 31/10/06 SUBSTANCE IDENTIFICATION IN SYSTEMATIC TOXICOLOGICAL ANALYSIS USING A COMPUTER SYSTEM FOR CHROMATOGRAPHIC PARAMETER CALCULATION AND DATABASE RETRIEVAL. In spite of the availability of large databases of chromatographic data on several standardized systems, one major task in systematic toxicological analysis remains, namely how to handle the experimental data and retrieve data from the large available databases in a meaningful and productive way. To achieve this purpose, our group proposed an Internet-based tool using previously published STA databases, which interlaboratorial reproducibility tests have already evaluated. The developed software has the capability to calculate corrected chromatographic parameters, after the input of data obtained with standard mixtures of calibrators, and search the databases, currently incorporating TLC, color reactions, GC and HPLC data. At the end of the process, a list with candidate substances and their similarity indexes is presented.Keywords: systematic toxicological analysis; database retrieval; chromatography. INTRODUÇÃOA identificação de substâncias de interesse toxicológico em amostras biológicas representa um desafio significativo, considerando a grande e crescente quantidade de substâncias potencialmente presentes, bem como a complexidade das matrizes e, freqüentemente, a disponibilidade de quantidades limitadas de amostra. Esse problema torna-se especialmente complexo quando se tem pouca ou nenhuma informação sobre o histórico do paciente ou da amostra, situação comum na toxicologia clínica e forense. Desta forma, este tipo de análise requer uma abordagem concisa e planejada, denominada Análise Toxicológica Sistemática (ATS) 1,2 .A ATS pode ser definida como a busca químico-analítica em diferentes matrizes (sangue, plasma, tecidos) por substâncias potencialmente tóxicas, cuja presença é incerta e sua identidade é desconhecida [1][2][3][4] . O objetivo final da ATS é a exclusão de todas as substâncias potencialmente contidas na amostra, com exceção das efetivamente presentes. Ou seja, a identificação positiva ocorre quando os dados analíticos são compatíveis com uma determinada substância e incompatíveis com todas as demais substâncias possivelmente presentes na amostra, tais como metabólitos, compostos endógenos e demais interferentes 5 .A ATS possui três fases, a saber: preparação da amostra, isolamento e concentração dos analitos; detecção e diferenciação e, por fim, identificação 1,2 .A identificação de substâncias em ATS é realizada através da comparação do seu comportamento em um determinado sistema analítico, estritamente padronizado, com dados presentes em bases de dados cuja reprodutibilidade interlaboratorial é conhecida. Considerando o grande número de analitos que potencialmente devem ser identificados em uma análise de triagem toxicológica (fármacos e metabólitos, praguicidas, produtos químicos de uso industrial e outros), que pode chegar a vários milhares de substâncias, é improvável qu...

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Section: Diferenciação-detecção Por Cromatografia Líquida De Alta Efiunclassified

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Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

Linden¹,

Sartori²,

Kellermann³

et al. 2007

Quím. Nova

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“…Ultraviolet (UV) based methods are of limited value, since the TAs considered in this opinion show rather low absorption values at rather unspecific wavelengths (Bogusz and Erkens, 1994;Dräger, 2002;Kursinszki et al, 2005).…”

Section: Spectroscopic Methodsmentioning

confidence: 99%

Scientific Opinion on Tropane alkaloids in food and feed

2013

EFS2

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The European Food Safety Authority (EFSA) was asked to deliver a scientific opinion on the risks to human and animal health related to the presence of tropane alkaloids (TAs) in food and feed. TAs are secondary metabolites which occur in several plant families. Although more than 200 different TAs have been identified in various plants, respective data on toxicity and occurrence in food and feed are limited. Therefore, the EFSA Panel on Contaminants in the Food Chain (CONTAM Panel) could only perform a risk assessment on (-)-hyoscyamine and (-)-scopolamine, the two TAs for which occurrence and toxicity data were available. Since the pharmacological effects of (-)-hyoscyamine and (-)-scopolamine occur within a short time after administration, the CONTAM Panel concluded that it was appropriate to establish an Acute Reference Dose (ARfD) for these substances. Based on the results for decreased heart rate in a human volunteer study, the CONTAM Panel established a group ARfD of 0.016 µg/kg body weight (b.w.) expressed as the sum of (-)-hyoscyamine and (-)-scopolamine, assuming equivalent potency. Results on TAs in 124 food and 611 feed samples were collected in two Member States. Most of the food and feed samples were left-censored (below limit of detection/limit of quantification). A reliable exposure estimate was only possible for one food and one age class (toddlers). Based on the limited information, the CONTAM Panel concluded that the dietary exposure of toddlers could be up to seven times the group ARfD and could exceed the group ARfD on approximately 11 to 18 % of consumption days. TA toxicosis in livestock and companion animals is relatively rare. © European SUMMARYFollowing a request from the European Commission, the EFSA Panel on Contaminants in the Food Chain (CONTAM Panel) was asked to deliver a scientific opinion on the risks to human and animal health related to the presence of tropane alkaloids (TA) in food and feed.TAs are secondary metabolites which naturally occur in plants of several families including Brassicaceae, Solanaceae (e.g. mandrake, henbane, deadly nightshade, Jimson weed) and Erythroxylaceae (including coca). The TAs are found in all parts of the plants and are responsible for the toxic effects of some of these plants. TAs contain an azabicyclo[3.2.1]octane ring structure. The common structural element is the tropane skeleton, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane. The group of TAs comprises more than 200 compounds and the wide range of compounds occurring especially in the Solanaceae family arises from the esterification of tropine with a variety of acids, such as acetic acid, propanoic acid, isobutyric acid, isovaleric acid, 2-methylbutyric acid, tiglic acid, (+)-α-hydroxy-β-phenylpropionic acid, tropic acid, and atropic acid.Although more than 200 different TAs were so far identified in various plants, respective data on their occurrence in food and feed and on toxicity are limited. The most studied TAs are (-)-hyoscyamine and (-)-scopolamine, which in contrast to the (+...

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“…Extensive databases have been generated by multiple laboratories for thinlayer chromatography (TLC) and GC for about 6000 compounds [6±9]. HPLC databases containing retention data of 1000±1500 compounds have been presented by Bogusz and Erkens [10], Hill and Kind [11], Pragst et al [12,13], and Hartstra [14]. The databases of Bogusz and Pragst include UV spectral data.…”

Section: Introductionmentioning

confidence: 99%

Intra- and interinstrument reproducibility of migration parameters in capillary electrophoresis for substance identification in systematic toxicological analysis

et al. 2000

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Volunteer staff from a Neonatal Intensive Care Unit (NICU) were presented with sets of anonymised physiological data recorded over approximately 45 minute periods from former patients. Staff were asked to select medical/nursing actions appropriate for each of the patients whose data were displayed. Data were shown in one of three conditions (a) as multiple line graphs similar to those commonly shown on the ward, or as textual descriptions generated by (b) expert medical/nursing staff or (c) computerised natural language generation (NLG). An overall advantage was found for the human generated text, but NLG resulted in decisions that were at least as good as those for the graphical displays with which staff were familiar. It is suggested that NLG might offer a viable automated approach to removing noise and artefacts in real, complex and dynamic data sets, thereby reducing visual complexity and mental workload, and enhancing decision‐making particularly for inexperienced staff. Copyright © 2008 John Wiley & Sons, Ltd.

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Reversed-phase high-performance liquid chromatographic database of retention indices and UV spectra of toxicologically relevant substances and its interlaboratory use

Cited by 75 publications

References 20 publications

Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

Scientific Opinion on Tropane alkaloids in food and feed

Intra- and interinstrument reproducibility of migration parameters in capillary electrophoresis for substance identification in systematic toxicological analysis

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