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Chemical profiling of fingerprints using mass spectrometry

Fingerprints are widely used in forensic science for individualization purposes. However, not every fingermark found at a crime scene is suitable for comparison, for instance due to distortion of ridge detail, or when the reference fingerprint is not in the database. To still retrieve information from these fingermarks, several studies have been initiated into the chemical composition of fingermarks, which is believed to be influenced by several donor traits. Yet, it is still unclear what donor information can be retrieved from the composition of one's fingerprint, mainly because of limited sample sizes and the focus on analytical method development. It this paper, we analyzed the chemical composition of 1852 fingerprints, donated by 463 donors during the Dutch music festival Lowlands in 2016. In a targeted approach we compared amino acid and lipid profiles obtained from different types of fingerprints. We found a large inter-variability in both amino acid and lipid content, and significant differences in L-(iso)leucine, L-phenylalanine and palmitoleic acid levels between male and female donors. In an untargeted approach we used full-scan MS data to generate classification models to predict gender (77.9% accuracy) and smoking habit (90.4% accuracy) of fingerprint donors. In the latter, putatively, nicotine and cotinine are used as predictors.

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Chemical profiling of fingerprints using mass spectrometry

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Consequences of the integration of a hyperbolic funnel into a showerhead for droplets, jet break-up lengths, and physical-chemical parameters

Introducing a hyperbolic vortex into a showerhead is a possibility to achieve higher spray velocities for a given discharge without reducing the nozzle diameter. Due to the introduction of air bubbles into the water by the vortex, the spray is pushed from a transition (dripping faucet) regime into a jetting regime, which results in higher droplet and jet velocities using the same nozzle diameter and throughput. The same droplet and jet diameters were realized compared to a showerhead without a vortex. Assuming that the satisfaction of a shower experience is largely dependent on the droplet size and velocity, the implementation of a vortex in the showerhead could provide the same shower experience with 14% less water consumption compared to the normal showerhead. A full optical and physical analysis was presented, and the important chemical parameters were investigated.

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Consequences of the integration of a hyperbolic funnel into a showerhead for droplets, jet break-up lengths, and physical-chemical parameters

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Amino acid profiling from fingerprints, a novel methodology using UPLC-MS

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Power-to-ammonia: rethinking the role of ammonia – from a value product to a flexible energy carrier (FlexNH3)

This report focuses on the feasibility of the power-to-ammonia concept. Power-to-ammonia uses produced excess renewable electricity to electrolyze water, and then to react the obtained hydrogen with nitrogen, which is obtained through air separation, to produce ammonia. This process may be used as a “balancing load” to consume excess electricity on the grid and maintain grid stability. The product, ammonia, plays the role of a chemical storage option for excess renewable energy. This excess energy in the form of ammonia can be stored for long periods of time using mature technologies and an existing global infrastructure, and can further be used either as a fuel or a chemical commodity. Ammonia has a higher energy density than hydrogen; it is easier to store and transport than hydrogen, and it is much easier to liquefy than methane, and offers an energy chain with low carbon emissions.The objective of this study is to analyze technical, institutional and economic aspects of power-to-ammonia and the usage of ammonia as a flexible energy carrier.

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Classification of condom lubricants in cyanoacrylate treated fingerprints by desorption electrospray ionization mass spectrometry

Traces of condom lubricants in fingerprints can be valuable information in cases of sexual assault. Ideally, not only confirmation of the presence of the condom but also determination of the type of condom brand used can be retrieved. Previous studies have shown to be able to retrieve information about the condom brand and type from fingerprints containing lubricants using various analytical techniques. However, in practice fingerprints often appear latent and need to be detected first, which is often achieved by cyanoacrylate fuming. In this study, we developed a desorption electrospray ionization mass spectrometry (DESI-MS) method which, combined with principal component analysis and linear discriminant analysis (PCA-LDA), allows for high accuracy classification of condom brands and types from fingerprints containing condom lubricant traces. The developed method is compatible with cyanoacrylate (CA) fuming. We collected and analyzed a representative dataset for the Netherlands comprising 32 different condoms. Distinctive lubricant components such as polyethylene glycol (PEG), polydimethylsiloxane (PDMS), octoxynol-9 and nonoxynol-9 were readily detected using the DESI-MS method. Based on the analysis of lubricant spots, a 99.0% classification accuracy was achieved. When analyzing lubricant containing fingerprints, an overall accuracy of 90.9% was obtained. Full chemical images could be generated from fingerprints, showing the distribution of lubricant components such as PEG and PDMS throughout the fingerprint, while still allowing for classification. The developed method shows potential for the development of DESI-MS based analyses of CA treated exogenous compounds from fingerprints for use in forensic science.

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Classification of condom lubricants in cyanoacrylate treated fingerprints by desorption electrospray ionization mass spectrometry

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The probable future of toxicology - probabilistic risk assessment

Both because of the shortcomings of existing risk assessment methodologies, as well as newly available tools to predict hazard and risk with machine learning approaches, there has been an emerging emphasis on probabilistic risk assessment. Increasingly sophisticated AI models can be applied to a plethora of exposure and hazard data to obtain not only predictions for particular endpoints but also to estimate the uncertainty of the risk assessment outcome. This provides the basis for a shift from deterministic to more probabilistic approaches but comes at the cost of an increased complexity of the process as it requires more resources and human expertise. There are still challenges to overcome before a probabilistic paradigm is fully embraced by regulators. Based on an earlier white paper (Maertens et al., 2022), a workshop discussed the prospects, challenges and path forward for implementing such AI-based probabilistic hazard assessment. Moving forward, we will see the transition from categorized into probabilistic and dose-dependent hazard outcomes, the application of internal thresholds of toxicological concern for data-poor substances, the acknowledgement of user-friendly open-source software, a rise in the expertise of toxicologists required to understand and interpret artificial intelligence models, and the honest communication of uncertainty in risk assessment to the public.

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The probable future of toxicology - probabilistic risk assessment

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New approach methodologies (NAMs) for human-relevant biokinetics predictions

For almost fifteen years, the availability and regulatory acceptance of new approach methodologies (NAMs) to assess the absorption, distribution, metabolism and excretion (ADME/biokinetics) in chemical risk evaluations are a bottleneck. To enhance the field, a team of 24 experts from science, industry, and regulatory bodies, including new generation toxicologists, met at the Lorentz Centre in Leiden, The Netherlands. A range of possibilities for the use of NAMs for biokinetics in risk evaluations were formulated (for example to define species differences and human variation or to perform quantitative in vitro-in vivo extrapolations). To increase the regulatory use and acceptance of NAMs for biokinetics for these ADME considerations within risk evaluations, the development of test guidelines (protocols) and of overarching guidance documents is considered a critical step. To this end, a need for an expert group on biokinetics within the Organisation of Economic Cooperation and Development (OECD) to supervise this process was formulated. The workshop discussions revealed that method development is still required, particularly to adequately capture transporter mediated processes as well as to obtain cell models that reflect the physiology and kinetic characteristics of relevant organs. Developments in the fields of stem cells, organoids and organ-on-a-chip models provide promising tools to meet these research needs in the future.

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New approach methodologies (NAMs) for human-relevant biokinetics predictions

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In vitro–in silico-based prediction of inter-individual and inter-ethnic variations in the dose-dependent cardiotoxicity of R- and S-methadone in humans

New approach methodologies predicting human cardiotoxicity are of interest to support or even replace in vivo-based drug safety testing. The present study presents an in vitro–in silico approach to predict the effect of inter-individual and inter-ethnic kinetic variations in the cardiotoxicity of R- and S-methadone in the Caucasian and the Chinese population. In vitro cardiotoxicity data, and metabolic data obtained from two approaches, using either individual human liver microsomes or recombinant cytochrome P450 enzymes (rCYPs), were integrated with physiologically based kinetic (PBK) models and Monte Carlo simulations to predict inter-individual and inter-ethnic variations in methadone-induced cardiotoxicity. Chemical specific adjustment factors were defined and used to derive dose–response curves for the sensitive individuals. Our simulations indicated that Chinese are more sensitive towards methadone-induced cardiotoxicity with Margin of Safety values being generally two-fold lower than those for Caucasians for both methadone enantiomers. Individual PBK models using microsomes and PBK models using rCYPs combined with Monte Carlo simulations predicted similar inter-individual and inter-ethnic variations in methadone-induced cardiotoxicity. The present study illustrates how inter-individual and inter-ethnic variations in cardiotoxicity can be predicted by combining in vitro toxicity and metabolic data, PBK modelling and Monte Carlo simulations. The novel methodology can be used to enhance cardiac safety evaluations and risk assessment of chemicals.

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In vitro–in silico-based prediction of inter-individual and inter-ethnic variations in the dose-dependent cardiotoxicity of R- and S-methadone in humans

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Application of the adverse outcome pathway (AOP) concept to structure the available in vivo and in vitro mechanistic data for allergic sensitization to food proteins

From the publisher: "Background: The introduction of whole new foods in a population may lead to sensitization and food allergy. This constitutes a potential public health problem and a challenge to risk assessors and managers as the existing understanding of the pathophysiological processes and the currently available biological tools for prediction of the risk for food allergy development and the severity of the reaction are not sufficient. There is a substantial body of in vivo and in vitro data describing molecular and cellular events potentially involved in food sensitization. However, these events have not been organized in a sequence of related events that is plausible to result in sensitization, and useful to challenge current hypotheses. The aim of this manuscript was to collect and structure the current mechanistic understanding of sensitization induction to food proteins by applying the concept of adverse outcome pathway (AOP). Main body: The proposed AOP for food sensitization is based on information on molecular and cellular mechanisms and pathways evidenced to be involved in sensitization by food and food proteins and uses the AOPs for chemical skin sensitization and respiratory sensitization induction as templates. Available mechanistic data on protein respiratory sensitization were included to fill out gaps in the understanding of how proteins may affect cells, cell-cell interactions and tissue homeostasis. Analysis revealed several key events (KE) and biomarkers that may have potential use in testing and assessment of proteins for their sensitizing potential. Conclusion: The application of the AOP concept to structure mechanistic in vivo and in vitro knowledge has made it possible to identify a number of methods, each addressing a specific KE, that provide information about the food allergenic potential of new proteins. When applied in the context of an integrated strategy these methods may reduce, if not replace, current animal testing approaches. The proposed AOP will be shared at the www.aopwiki.org platform to expand the mechanistic data, improve the confidence in each of the proposed KE and key event relations (KERs), and allow for the identification of new, or refinement of established KE and KERs." Authors: Jolanda H. M. van BilsenEmail author, Edyta Sienkiewicz-Szłapka, Daniel Lozano-Ojalvo, Linette E. M. Willemsen, Celia M. Antunes, Elena Molina, Joost J. Smit, Barbara Wróblewska, Harry J. Wichers, Edward F. Knol, Gregory S. Ladics, Raymond H. H. Pieters, Sandra Denery-Papini, Yvonne M. Vissers, Simona L. Bavaro, Colette Larré, Kitty C. M. Verhoeckx and Erwin L. Roggen

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Producten 264

Chemical profiling of fingerprints using mass spectrometry

Consequences of the integration of a hyperbolic funnel into a showerhead for droplets, jet break-up lengths, and physical-chemical parameters

Amino acid profiling from fingerprints, a novel methodology using UPLC-MS

Power-to-ammonia: rethinking the role of ammonia – from a value product to a flexible energy carrier (FlexNH3)

Classification of condom lubricants in cyanoacrylate treated fingerprints by desorption electrospray ionization mass spectrometry

The probable future of toxicology - probabilistic risk assessment

New approach methodologies (NAMs) for human-relevant biokinetics predictions

In vitro–in silico-based prediction of inter-individual and inter-ethnic variations in the dose-dependent cardiotoxicity of R- and S-methadone in humans

Application of the adverse outcome pathway (AOP) concept to structure the available in vivo and in vitro mechanistic data for allergic sensitization to food proteins

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Producten 264

Chemical profiling of fingerprints using mass spectrometry

Consequences of the integration of a hyperbolic funnel into a showerhead for droplets, jet break-up lengths, and physical-chemical parameters

Amino acid profiling from fingerprints, a novel methodology using UPLC-MS

Power-to-ammonia: rethinking the role of ammonia – from a value product to a flexible energy carrier (FlexNH3)

Classification of condom lubricants in cyanoacrylate treated fingerprints by desorption electrospray ionization mass spectrometry

The probable future of toxicology - probabilistic risk assessment

New approach methodologies (NAMs) for human-relevant biokinetics predictions

In vitro–in silico-based prediction of inter-individual and inter-ethnic variations in the dose-dependent cardiotoxicity of R- and S-methadone in humans

Application of the adverse outcome pathway (AOP) concept to structure the available in vivo and in vitro mechanistic data for allergic sensitization to food proteins