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Journal ArticleDOI

In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.

TL;DR: Computer-calculated toxicity values of various amphetamines and cathinones are submitted to an unsupervised multivariate analysis, namely Principal Component Analysis (PCA), and to the supervised techniques Soft Independent Modeling of Class Analogy and Partial Least Square-Discriminant Analysis to evaluate how these two NPS groups behave.
About: This article is published in Science & Justice.The article was published on 2019-05-01. It has received 3 citations till now. The article focuses on the topics: Poison control.
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TL;DR: In this article , the analytical applicability of single ion-selective membranes (ISMs) and potentiometric sensor array to distinguish and detect cathinone derivatives was demonstrated.
Abstract: This work demonstrates the analytical applicability of single ion-selective membranes (ISMs) and potentiometric sensor array to distinguish and detect cathinone derivatives. Potentiometric data from ISMs based on cation exchanger and varying content of calix[4]arene derivative were processed by principal component analysis (PCA). Such a combination of methods allowed discriminating various individual synthetic cathinones and their recognition from the mixture comprising primary amines (substituted amphetamines+aminoindane). Analytical parameters of ISM containing 1wt % of calix[4]arene derivative were sufficient to detect 1.0×10−4 mol.l−1 1-(4-fluorophenyl)-2-(ethylamino)butan-1-one and 2-(methylamino)-1-phenylbutan-1-one (buphedrone) in both model and saliva samples.

1 citations

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Journal ArticleDOI
TL;DR: The purpose of this study was to explain the challenges in conducting a cytotoxicity validated test of lipophilic substances: Minthostachys setosa, Pimenta pseudocaryophyllus, and Drimysbrasiliensis essential oils and compare the equivalence of vital dyes by TOST equivalence test.
Abstract: It is challenging to disperse lipophilic substances in a validated cytotoxicity assay, especially for compounds with log Kow greater than or equal to 5 that may show false negative results. The purpose of this study was to explain the challenges in conducting a cytotoxicity validated test of lipophilic substances: Minthostachys setosa, Pimenta pseudocaryophyllus, and Drimysbrasiliensis essential oils. Additionally, we compared the equivalence of Neutral Red (NR) and 3- (4,5-dimethylthiazol-2-yl) -5- (3- carboxymethoxyphenyl) -2- (4-sulfophenyl) -2H -tetrazolium, inner salt (MTS) in detecting cell viability. The Hydrophile-Lipophile Balance (HLB) technique was used to evaluate the dispersion of essential oils and cytotoxicity in accordance to the guidelines of the OECD / GD 129 validated cytotoxicity assay. We compared the equivalence of vital dyes by TOST equivalence test. According to the results, we demonstrated the possibility of using other ways to disperse the lipophilic substances. Based on the HLB theory, we selected polysorbate 20 as the best solubilizing agent of the essential oils studied in D10 culture medium.

1 citations

Journal ArticleDOI
08 May 2017
TL;DR: In this article, the authors deal with acute toxicity predictions LD50 (median lethal dose) values of (3-(2-chloroquinoline-3-yl)oxiran-2-yl)(phenyl) methanone and its derivatives in rat by oral exposure through QSAR modelling software package T.E.S.
Abstract: 2-Chloroquinoline-3-carbaldehyde and its substituted products are extremely versatile intermediates for synthesizing a variety of compounds containing quinoline moiety, which find many pharmaceutical and other applications. Quantitative structure-activity relationship (QSAR) plays an important role in toxicity prediction. The present study deals with acute toxicity predictions LD50 (medianlethal dose) values of (3-(2-chloroquinolin-3-yl)oxiran-2-yl)(phenyl) methanone and its derivatives in rat by oral exposure through QSAR modelling software package T.E.S.T. In the present study the toxicity (LD50) is evaluated using a variety of QSAR methodologies, such as hierarchical clustering, the Food and Drug Administration (FDA) MDL, nearest neighbor and a consensus model. For compounds No. 1 to 4, 7, 10 and 11 hierarchical clustering method does not provide the LD50 values; however, other methods have successfully provided the toxicity estimation for the same. The said software helps to predict the exact LD50 values when compared to experimental data reported in the range (>2000 to >5000 mg/kg). This is a preliminary observation from screening of LD50 values using the said software package. Further study may be relevant using other software to compare the predicted data.

1 citations