Identification Of Substances Research Articles

Identification of substances with a carcinogenic potential in spray-formulated engine/brake cleaners and lubricating products, available in the European Union (EU) – based on IARC and EU-harmonised classifications and QSAR predictions

Spray-formulated engine/brake cleaners and lubricating agents are widely used to maintain machines. The occupational exposure to their aerosols is evident. To assess the carcinogenic potential of these products, we identified such products available in the European Union (EU). We built a database with CAS numbers of 1) mono-constituent substances, and 2) multi-constituent-substances, and unknown-or-variable-composition,-complex-reaction-products-and-biological-materials (multi-constituent/UVCBs). The compositions of multi-constituent/UVCBs were unravelled with European Chemicals Agency (ECHA) registration dossiers. To identify carcinogenic potentials, we searched for 1) International Agency for Research on Cancer (IARC) classification; 2) Harmonised classifications in Annex VI to the EU classification, labelling and packaging (CLP) Regulation; and 3) whether they had a Danish Environmental Protection Agency advisory CLP self-classification based on quantitative structure-activity relationships (QSARs) for genotoxicity and carcinogenicity in the Danish (Q)SAR Database. In 82 products, we identified 332 mono-constituent substances and 44 multi-constituent/UVCBs. Six substances were either IARC 1 or 2B classified. Twelve mono-constituent substances and 22 multi-constituent/UVCBs had harmonised classifications as Carcinogenic Category 1A, 1B or 2, while nine substances fulfilled the QSAR-based advisory self-classification algorithms for mutagenicity or carcinogenicity. At the product level, 39 products contained substances of carcinogenic concern by either IARC, harmonised classification or QSAR. We conclude that in the investigated EU marketed spray-formulated engine/brake cleaners and lubricants, 24 of 332 mono-constituent substances and 28 of 44 multi-constituent/UVCBs had a carcinogenic potential. At the product level, 39 of 82 contained substances with an identified carcinogenic potential. Regulators and manufacturers can use this determination of carcinogenic potential to decrease occupational risk.

Determination of standardization parameters of Oxycoccus macrocarpus (Ait.) Pursh and Oxycoccus palustris Pers. Leaves

The aim. Extracts of cranberry large leaves have prospects when used to correct insulin-resistant conditions. There­fore, to create new drugs based on cranberry leaves, you need to develop instructions for cultivating the plant, harvesting raw materials and methods of quality control. Therefore, the aim of the research was to determine the pa­rameters of standardization of large cranberry leaves (Oxycoccus macrocarpus (Ait.) Pursh) and swamp cranberries (Oxycoccus palustris Pers.). Materials and methods. Macro- and microscopic studies of raw materials were performed according to the method of SPhU 2.8.23 “Microscopic examination of medicinal plant raw materials”. Macroscopic examinations were per­formed using a magnifying glass and MBS-9 binocular microscope. Identification of basic substances was performed by TLC, testing and quantification of flavonoids according to SPhU methods. Results. The morphological and anatomical features of the leaves of common cranberry and large cranberry were determined. The general features of the structure of stems and leaves species and different differences for each species are were revealed. TLC identification of the main BAS of raw materials was developed and standardization parameters were determined. Conclusions. The parameters of cranberry leaf standardization are determined by the following indicators: mac­ro-and microscopic features, TLC identification of the main BAS raw materials (hyperoside, rutin and caffeic acid), impurities (not more than 2 %), brown stems not more than 5 %, weight loss during drying (not more than 10 %), total ash (not more than 7 %) and not less than 1 % of flavonoids, in terms of hyperoside

Trends in hospital presentations following analytically confirmed synthetic cannabinoid receptor agonist exposure before and after implementation of the 2016 UK Psychoactive Substances Act.

The United Kingdom (UK) Psychoactive Substances Act (PSA), implemented on the 26th May 2016, made the production, supply and sale of all non-exempted psychoactive substances illegal. The aim of this study was to measure trends in hospital presentations for severe toxicity following analytically confirmed synthetic cannabinoid receptor agonist (SCRA) exposure before and after implementation of the PSA. Observational study. Thirty-four hospitals across the UK participating in the Identification of Novel Psychoactive Substances (IONA)study. A total of 627 (79.9% male) consenting individuals who presented to participating hospitals between July 2015 and December 2019 with severe acute toxicity and suspected novel psychoactive substances exposure. Toxicological analyses of patient samples were conducted using liquid-chromatography tandem mass-spectrometry. Time-series analysis was conducted on the monthly number of patients with and without analytically confirmed SCRA exposure using Poisson segmented regression. SCRAs were detected in 35.7% (n =224) of patients. After adjusting for seasonality and the number of active sites, models showed no clear evidence of an upward or downward trend in the number of SCRA exposure cases in the period before (incidence rate ratio [IRR], 1.12; 95% CI, 0.99-1.26; P = 0.068) or after (IRR, 0.97; 95% CI, 0.94-1.01; P= 0.202) the implementation of the PSA. There was also no clear evidence of an upward or downward trend in non-SCRA exposure cases before (IRR, 1.12; 95% CI, 0.98-1.27; P = 0.105) or after (IRR, 1.01; 95% CI, 0.98-1.04; P = 0.478) implementation of the PSA. There is no clear evidence of an upward or downward trend in the number of patients presenting to UK hospitals with severe acute toxicity following analytically confirmed synthetic cannabinoid receptor agonist exposure since the implementation of the Psychoactive Substances Act.

Identification of active substances from Traditional Chinese Medicine: state-of-the-art and perspectives

<p indent="0mm">Traditional Chinese medicine (TCM) has demonstrated unique advantages in the prevention and treatment of chronic and complex diseases such as cardiovascular and cerebrovascular diseases and diabetes. It has also played a major role in the fight against sudden infectious diseases such as COVID-19. Therefore, how to quickly identify effective constituents from the complex system is the most critical issue in the study of modernization of TCM. Based on this, this article summarizes the rapid identification strategies and multiscale screening models, which provides ideas for analyzing the scientific connotation and explaining the mechanism of TCM.

Communicating Confidence of Per- and Polyfluoroalkyl Substance Identification via High-Resolution Mass Spectrometry.

Per- and polyfluoroalkyl substances (PFASs) are important environmental contaminants, yet relatively few analytical reference standards exist for this class. Nontarget analyses performed by means of high-resolution mass spectrometry (HRMS) are increasingly common for the discovery and identification of PFASs in environmental and biological samples. The certainty of PFAS identifications made via HRMS must be communicated through a reliable and harmonized approach. Here, we present a confidence scale along with identification criteria specific to suspect or nontarget analysis of PFASs by means of nontarget HRMS. Confidence levels range from level 1a—“Confirmed by Reference Standard,” and level 1b—“Indistinguishable from Reference Standard,” to level 5—“Exact Masses of Interest,” which are identified by suspect screening or data filtering, two common forms of feature prioritization. This confidence scale is consistent with general criteria for communicating confidence in the identification of small organic molecules by HRMS (e.g., through a match to analytical reference standards, library MS/MS, and/or retention times) but incorporates the specific conventions and tools used in PFAS classification and analysis (e.g., detection of homologous series and specific ranges of mass defects). Our scale clarifies the level of certainty in PFAS identification and, in doing so, facilitates more efficient identification.

Thermaldesorptionambientionizationmass spectrometryforemergencytoxicology.

In the emergency department, it is important to rapidly identify the toxic substances that have led to acute poisoning because different toxicants or toxins cause poisoning through different mechanisms, requiring disparate therapeutic strategies and precautions against contraindicating actions, and diverse directions of clinical course monitoring and prediction of prognosis. Ambient ionization mass spectrometry, a state-of-the-art technology, has been proved to be a fast, accurate, and user-friendly tool for rapidly identifying toxicants like residual pesticides on fruits and vegetables. In view of this, developing an analytical platform that explores the application of such a cutting-edge technology in a novel direction has been initiated a research program, namely, the rapid identification of toxic substances which might have caused acute poisoning in patients who visit the emergency department and requires an accurate diagnosis for correct clinical decision-making to bring about corresponding data-guided management. This review includes (i) a narrative account of the breakthrough in emergency toxicology brought about by the advent of ambient ionization mass spectrometry and (ii) a thorough discussion about the clinical implications and technical limitations of such a promising innovation for promoting toxicological tests from tier two-level to tier one level.

Trace residue identification, characterization, and longitudinal monitoring of the novel synthetic opioid β-U10, from discarded drug paraphernalia.

Empirical data regarding dynamic alterations in illicit drug supply markets in response to the COVID‐19 pandemic, including the potential for introduction of novel drug substances and/or increased poly‐drug combination use at the “street” level, that is, directly proximal to the point of consumption, are currently lacking. Here, a high‐throughput strategy employing ambient ionization‐mass spectrometry is described for the trace residue identification, characterization, and longitudinal monitoring of illicit drug substances found within >6,600 discarded drug paraphernalia (DDP) samples collected during a pilot study of an early warning system for illicit drug use in Melbourne, Australia from August 2020 to February 2021, while significant COVID‐19 lockdown conditions were imposed. The utility of this approach is demonstrated for the de novo identification and structural characterization of β‐U10, a previously unreported naphthamide analog within the “U‐series” of synthetic opioid drugs, including differentiation from its α‐U10 isomer without need for sample preparation or chromatographic separation prior to analysis. Notably, β‐U10 was observed with 23 other drug substances, most commonly in temporally distinct clusters with heroin, etizolam, and diphenhydramine, and in a total of 182 different poly‐drug combinations. Longitudinal monitoring of the number and weekly “average signal intensity” (ASI) values of identified substances, developed here as a semi‐quantitative proxy indicator of changes in availability, relative purity and compositions of street level drug samples, revealed that increases in the number of identifications and ASI for β‐U10 and etizolam coincided with a 50% decrease in the number of positive detections and an order of magnitude decrease in the ASI for heroin.

Проблемы дифференциации оружия нелетального действия и специальных средств правоохранительных органов (криминалистический и судебно-медицинский аспекты)

Introduction. The article touches upon the topical issues of forensic weapon study connected to the necessity for differentiating so called non-lethal weapon and law enforcement services special tools as well. Theoretical analysis. The lack of any criteria for group pertaining identification of such articles, devices or substances creates many legal conflicts. These collisions, in their turn, hamper adequate criminal evaluation and regulation of their circulation in civil, military and law enforcement realms and development of the schemes and requirements for measuring the optimality of non-lethal weapon kill effects and specific qualities of lawenforcement special services tools, which provokes unbiased difficulties in managing certified diagnostic medico-biological tests. Empirical analysis. The category of destruction means, conventionally referred to as non-lethal weapons, should be considered as a classification subgroup in the common system of forensic weapon classification. The determinant features of this category of weapons, that is called “firearms of limited destruction” for its firearm version, should be the compliance with the forensic definition of the weapon as a means specially designed and technically suitable for hitting a living or other target and having no direct purpose in everyday life or production; ensuring the minimum probability of causing permanent damage to health, life, property, and the environment; intended use for temprorary deprivation of the enemy’s manpower of the ability to attack or resist. Result. There is a need for more profound and detailed research into forensic and medico-biological aspects of the circulation of weapons of limited destruction for military and police purposes and for self-defense.

Comparative Study of Sample Carriers for the Identification of Volatile Compounds in Biological Fluids Using Raman Spectroscopy.

Vibrational spectroscopic techniques and especially Raman spectroscopy are gaining ground in substituting the officially established chromatographic methods in the identification of ethanol and other volatile substances in body fluids, such as blood, urine, saliva, semen, and vaginal fluids. Although a couple of different carriers and substrates have been employed for the biochemical analysis of these samples, most of them are suffering from important weaknesses as far as the analysis of volatile compounds is concerned. For this reason, in this study three carriers are proposed, and the respective sample preparation methods are described for the determination of ethanol in human urine samples. More specifically, a droplet of the sample on a highly reflective carrier of gold layer, a commercially available cuvette with a mirror to enhance backscattered radiation sealed with a lid, and a home designed microscope slide with a cavity coated with gold layer and covered with transparent cling film have been evaluated. Among the three proposed carriers, the last one achieved a quick, simple, and inexpensive identification of ethanol, which was used as a case study for the volatile compound, in the biological samples. The limit of detection (LoD) was found to be 1.00 μL/mL, while at the same time evaporation of ethanol was prevented.

Electrocatalytic enhancement of [Ru(bpy)3]2+ electrochemiluminescence for gemcitabine detection toward precision measurement via gold nanoparticle addition

With a rise in the development and subsequent employment of precision medicine, their lies an immediate necessity for the development of technology to enable the implementation of such treatment plans into the healthcare environment. Electrochemistry stands to offer one of the most viable techniques for such technologies given its success within current medical devices. One electrochemical technique, electrochemiluminescence (ECL), warrants investigation. Previously we have determined the inability to reliably detect cancer therapy gemcitabine via traditional ruthenium based ECL. Here we demonstrate how the addition of gold nanoparticles into the ECL film can promote GMB detection via enhanced electrocatalytic oxidation, generating the required ECL radicals. Via this approach we have been able to improve the ECL signal intensity 60-fold and achieve detection down to 6.25 µM across a linear range of 6.25–50 µM. Which lies within the therapeutically relevant range. This approach has successfully addressed the prior limitations encountered for the employment of traditional ruthenium based ECL for substance identification, where species exhibit limited electro-activity and suffer from electrochemically induced side reactions.

An integrated approach for investigating pharmacodynamic material basis of Lingguizhugan Decoction in the treatment of heart failure

Ethnopharmacological relevanceAs a classical formula of traditional Chinese medicine (TCM), Lingguizhugan Decoction (LGZGD) has been used for treating heart failure (HF) because it has an efficiency of yang-warming and fluid-dispersing. However, the pharmacodynamic material basis of LGZGD responsible for the therapeutic benefits is not well understood. Aim of the studyThe aim of this study was to elucidate the pharmacodynamic material basis of LGZGD by an integrated approach. Materials and methodsFollowing oral administration of LGZGD in mice, ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF-MS/MS) was used to identify prototype substances. A heart failure (HF) model was established, followed by an untargeted metabolomics study to determine potential targets of LGZGD. The network pharmacology method was performed to screen substances that interacted with potential targets of LGZGD treating HF. Molecular docking technology was applied to further screen substances based on binding energy. Cell viability assays were conducted to verify pharmacodynamic effects of selected substances. ResultsIn all, forty-two prototype substances were identified in the blood, urine, and fecal samples of mice. A total of fifty-five differential metabolites were identified using heart tissue untargeted metabolomics. Twenty-five substances of LGZGD were screened relating to thirty-three targets treating HF. Twenty-two substances were filtered according to their binding energy using molecular docking technology. Cell experiments revealed cinnamaldehyde, glycyrrhetinic acid, kaempferol, daidzein, caffeic acid, and catechin could significantly improve the survival rate of H9c2 cells, which might be the pharmacodynamic material basis of LGZGD. ConclusionsA scientific approach that integrated in vivo substances identification, metabolomics, network pharmacology, molecular docking, and cell pharmacodynamic assay has been developed to study the pharmacodynamic material basis of LGZGD in the treatment of HF.

Encompassing Chaos in Brain-inspired Neural Network Models for Substance Identification and Breast Cancer Detection

Encompassing Chaos in Brain-inspired Neural Network Models for Substance Identification and Breast Cancer Detection

Identification of illicit street drugs with swept‐source Raman spectroscopy

AbstractThe identification of the illicit substances in low‐purity seized drugs with Raman spectroscopy is an outstanding problem. The low concentration of the target molecule demands high sensitivity and the presence of impurities produces a strong fluorescence background that makes identification challenging. Although Raman analyzers with 785 and 830 nm excitation wavelengths provide high sensitivity, the longer 1064 nm wavelength produces lower fluorescence. In this work, we demonstrate a Raman spectrometer that simultaneously achieves both high sensitivity and low background fluorescence. We utilize swept‐source Raman spectroscopy in which the spectrometer is replaced by a single high‐collection spectral channel, and the Raman spectrum is swept using a tunable laser. By eliminating the spectrometer and its slit, the optical throughput and sensitivity are improved. Moreover, our swept‐source system requires a single uncooled silicon photodiode that provides higher quantum efficiency at longer wavelengths compared with CCDs. This allowed us to use excitation wavelengths in the 900 nm range to reduce background fluorescence without sacrificing sensitivity. We have demonstrated 6x background fluorescence reduction in colored seized drugs compared with 830 nm excitation. With lower background fluorescence and high sensitivity, we could identify heroin with only 1% purity in a seized sample. Besides forensics and security, the demonstrated swept‐source Raman spectroscopy approach can be a powerful technique in biomedical applications where strong background fluorescence limits detection capabilities.

Identification of Unknown Substances in Ambient Air (PM10), Profiles and Differences between Rural, Urban and Industrial Areas.

A fast and automated strategy has been developed for identifying unknown substances in the atmosphere (concretely, in the particulate matter, PM10) using LC-HRMS (MS3). A total of 15 samples were collected in three different areas (rural, urban and industrial). A sampling flow rate of 30 m3 h−1 was applied for 24 h, sampling a total volume of around 720 m3. A total of 49 compounds were tentatively identified using very restrictive criteria regarding exact mass, retention time, isotopic profile and both MS2 and MS3 spectra. Pesticides, pharmaceutical active compounds, drugs, plasticizers and metabolites were the most identified compounds. To verify whether the developed methodology was suitable, 11 substances were checked with their analytical standards and all of them were confirmed. Different profiles for industrial, rural and urban areas were examined. The Principal Component Analysis (PCA) model allowed us to separate the obtained data of the three assessed area. When the profiles obtained in the three evaluated areas were compared using a Volcano plot (the rural area was taken as reference), 11 compounds were confirmed as being discriminant: three of them (3-hydroxy-2-methylpyridine, 3-methyladenine and nicotine) were more likely to be found in industrial sites; ten compounds (3-hydroxy-2-methylpyridine, 3-methyladenine, azoxystrobin, cocaine, cotinine, ethoprophos, imidacloprid, metalaxyl-M, nicotine and pyrimethanil) were more probable in the case of urban sites; finally, triisopropanolamine was more likely to be detected in rural locations.

Snake Venom and 3D Microenvironment Cell Culture: From Production to Drug Development

Snake venoms are a natural biological source of bioactive compounds, mainly composed of proteins and peptides with specific pathophysiological functions. The diversity of protein families found in snake venoms is reflected by the range of targets and toxicological effects observed, and consequently, a wide variety of potential pharmacological activities. In this context, in vitro biomimetic models such as spheroid and organoid systems, which are three-dimensional (3D) cell culture models, enable extensive screening and identification of substances with pharmacological potential and the determination of the mechanisms underlying their activities. In this review we summarize the main findings of 3D microenvironment cell culture as a promising model for snake venom research, from producing snake toxins on venom gland organoids to screening pharmacological active compounds on spheroids for drug development.

Terahertz sensing with high sensitivity and substance identification capability using a novel High-quality resonance supported by a thin structured silicon film

We propose and numerically investigate a novel gas sensing structure with large sensitivity and the capability of substance selectivity, as well as high compactness based on the terahertz spectroscopic technique, by using a novel high-quality resonance, which is designed to match the absorption characteristic frequency of the target chemical. The resonance is achieved by employing the concept of bound state in the continuum (BIC), supported by a simple structure of silicon slab perforated by an interdigitated slot array with alternating slot width. An example of the detection of a toxic gas of HCN (hydrogen cyanide) was demonstrated and it is shown that a HCN concentration as low as 2 ppm in air under the atmospheric pressure of 1 atm can be detected with a slab thickness less than 100 μm. The selectivity of this assembled structure is also confirmed by introducing non-target Hydrogen bromide (HBr) gas, with no transmission drop at the original resonance. It refers to the conclusion that this structure shows great potential for practical applications for both gas identification and concentration monitoring.

Frequency Down-Conversion of Optical Pulse to the Far Infrared and THz Frequency Ranges Due to the Cascading Process in a Medium with a Quadratic Nonlinear Response

Difference-frequency generation is a well-known method of obtaining IR and THz radiation. It has many practical applications, such as sensing, optical metrology, diagnostics, detection and identification of substances, etc. One of the generation methods is based on the three-wave interaction in a medium with second-order nonlinear susceptibility. In this study, we investigated a special case of the frequency down-conversion into IR and THz ranges of the frequencies: the frequencies of interacting waves were multiple. We analyzed theoretically two cases of three-wave interactions: amplification of the infrared (or THz) radiation (incident weak intensity of a wave at this frequency) and a wave generation with the difference-frequency (incident zero-value intensity at this frequency). The amplification efficiency could achieve 75% and the maximal frequency conversion efficiency is about 25%. The computer simulation results made for the femtosecond pulse interaction in a crystal with the wavelength 4, 10, and 24 μm demonstrates applicability of such a scheme for the frequency down-conversion. This scheme of the THz radiation generation is a perspective tool for its application in the screening system for the detection and identification of substances.

ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concern.

Screening and prioritization of chemicals is essential to ensure that available evaluation capacity is invested in those substances that are of highest concern. We, therefore, recently developed structural similarity models that evaluate the structural similarity of substances with unknown properties to known Substances of Very High Concern (SVHC), which could be an indication of comparable effects. In the current study the performance of these models is improved by (1) separating known SVHCs in more specific subgroups, (2) (re‐)optimizing similarity models for the various SVHC‐subgroups, and (3) improving interpretability of the predicted outcomes by providing a confidence score. The improvements are directly incorporated in a freely accessible web‐based tool, named the ZZS similarity tool: https://rvszoeksysteem.rivm.nl/ZzsSimilarityTool. Accordingly, this tool can be used by risk assessors, academia and industrial partners to screen and prioritize chemicals for further action and evaluation within varying frameworks, and could support the identification of tomorrow's substances of concern.

Recent Progress in Metal-Organic Framework Based Fluorescent Sensors for Hazardous Materials Detection.

Population growth and industrial development have exacerbated environmental pollution of both land and aquatic environments with toxic and harmful materials. Luminescence-based chemical sensors crafted for specific hazardous substances operate on host-guest interactions, leading to the detection of target molecules down to the nanomolar range. Particularly, the luminescence-based sensors constructed on the basis of metal-organic frameworks (MOFs) are of increasing interest, as they can not only compensate for the shortcomings of traditional detection techniques, but also can provide more sensitive detection for analytes. Recent years have seen MOFs-based fluorescent sensors show outstanding advantages in the field of hazardous substance identification and detection. Here, we critically discuss the application of MOFs for the detection of a broad scope of hazardous substances, including hazardous gases, heavy metal ions, radioactive ions, antibiotics, pesticides, nitro-explosives, and some harmful solvents as well as luminous and sensing mechanisms of MOF-based fluorescent sensors. The outlook and several crucial issues of this area are also discussed, with the expectation that it may help arouse widespread attention on exploring fluorescent MOFs (LMOFs) in potential sensing applications.

An Improved Chemotaxis Assay for the Rapid Identification of Rhizobacterial Chemoattractants in Root Exudates.

Chemotaxis identification is very important for the research and application of rhizosphere growth-promoting bacteria. We established a straightforward method to quickly identify the chemoattractants that could induce the chemotactic movement of rhizosphere growth-promoting bacteria on sterile glass slides via simple steps. Bacteria solution (OD600 = 0.5) and sterile chemoattractant aqueous solution were added dropwise on the glass slide at an interval of 1 cm. An inoculating loop was used to connect the chemoattractant aqueous solution to the bacterial solution. The slide was kept at room temperature for 20 min on the clean bench. Finally, the chemoattractant aqueous solution was collected for bacterial counting and microscopic observation. In this study, through multiple comparisons of experimental results, the method overcame multiple shortcomings of traditional bacterial chemotaxis methods. The method reduced the error of plate counting and shortened the experimental cycle. For the identification of chemoattractant substances, this new method can save 2-3 days compared to the traditional method. Additionally, this method allows any researcher to systematically complete a bacterial chemotaxis experiment within 1-2 days. The protocol can be considered a valuable resource for understanding plant-microbe interactions.