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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TL;DR: Gas chromatography-mass spectrometry (GC-MS) was well suited as a single technique to detect links between seizures and could be used in priority for operational intelligence purposes and was able to highlight links between cases that were previously unsuspected and retrospectively confirmed by circumstantial information.
34 citations
TL;DR: The acute toxicity of chemicals to rainbow trout, as shown by intraperitoneal injections, oral dosing and aqueous exposure, was compared with published values for IPLD50s and oral LD50s of mice and rats by simple linear regression analyses of log‐transformed data.
Abstract: The acute toxicity of chemicals to rainbow trout, as shown by intraperitoneal injections (IP LD50), oral dosing (oral LD50) and aqueous exposure (LC50) was compared with published values for IP LD50s and oral LD50s of mice and rats. The method of comparison was by simple linear regression analyses of log-transformed data, modified to recognize that X (fish toxicity) was neither fixed nor measured without error.
Within-species comparisons demonstrated very strong linear correlations (r =0.866–0.998) between IP and oral LD50s. Variability was least for the fish data since it was all generated in one laboratory.
Comparisons between species of IP and oral LD50S gave correlation coefficients ranging from 0.59 to 0.95 with the majority over 0.80. Correlations were best (r =0.83–0.94) between fish LD50s and rat and mice IP LD50s. Correlations were poorest between fish and mammalian oral LD50s (r =0.59–0.66) because the sample sizes and the ranges of values were very small. In all cases, the slopes were close to, or equalled, 1.0.
Comparisons of fish LC50s to fish or mammalian LD50s were not as successful. Correlation coefficients ranged from 0.19 to 0.83. Presumably the cause was the aqueous exposure. Interactions of the chemicals with water (e.g. dissociation) and with lipid membranes (partitioning) should cause considerable variations in uptake efficiency. However, adjustments of LC50s for dissociation constants and partition coefficients did not improve these correlations, probably because there were few chemicals for which all data were available.
These comparisons demonstrate a potential for a wider use of surrogate species in toxicity testing and for adapting existing data from mammalian toxicology to aquatic hazard assessments.
34 citations
TL;DR: The prediction of LD50 values from in vitro cytotoxicity data may permit the calculation of a more precise dose range-finding and offers a new way for reducing the number of animals in acute toxicity testing.
Abstract: Single linear regression analysis was used to characterise the relationship between cytotoxicity in a variety of mammalian cell culture systems and acute oral toxicity (LD50) in experimental animal...
26 citations
01 Jan 2017
TL;DR: An overview of review articles that attempts to shed light on synthetic cathinones as a class, rather than on an agent-by-agent basis are provided to expedite the work of those in this field by directing them to where they can find useful information.
Abstract: Catha edulis, the fresh leaves of which (i.e., khat) are used for their central stimulant actions, has been known for many hundreds of years. S(-)Cathinone was identified as a centrally-active khat constituents >30 years ago. Although khat use was a problem long localized to certain Middle Eastern and certain Eastern African nations, 'synthetic cathinones' (synthetic analogs of cathinone) represent a "new" class of abused substances with growing worldwide appeal. To date, about 150 synthetic cathinones have been identified on the clandestine market, and only a dozen or so have been controlled (U.S. Schedule I). Because these agents do not represent a pharmacologically (i.e., behavioral) or mechanistically homogeneous class of agents, synthetic cathinones are being investigated one agent at a time to understand their actions, mechanisms of action, metabolism, toxicity, and abuse potential - the latter to identify possible modes of overdose treatment and for Scheduling purposes. The available agents might represent only the 'tip of the iceberg'; the potential for many more new synthetic cathinones is very real. Investigation of these agents on an agent-by-agent basis is a daunting task. Attempts are being made to understand these agents as a class, by examination of their structure-activity relationships. Here, we provide an overview of review articles that attempts to shed light on these agents as a class, rather than on an agent-by-agent basis. This article is meant to be a reference resource that might expedite the work of those in this field by directing them to where they can find useful information.
25 citations
TL;DR: The potential for expanded use of stimulant-type NPS may be lower compared to commonly used stimulants such as ecstasy and cocaine, and the potential of DMT may be higher relative to LSD given the comparative absence of negative effects.
24 citations