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Metabolites
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Metabolomics in Toxicology
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Metabolomics in Toxicology

A special issue of Metabolites (ISSN 2218-1989).

Deadline for manuscript submissions: closed (30 April 2018) | Viewed by 24435

Special Issue Editors

Dr. Iola F. Duarte Ciceco

E-Mail Website
Guest Editor
Department of Chemistry, Technological Laboratories, CICECO - Aveiro Institute of Materials, University of Aveiro, 3810-093 Aveiro, Portugal
Interests: toxicity and biological assessment of (nano)materials with biomedical applications; metabolism of immune cells and metabolic immunomodulation; metabolism of tumor cells and metabolic effects of anticancer therapies (drugs, nanomedicines, photothermal therapy); NMR spectroscopy and metabolomics
Special Issues, Collections and Topics in MDPI journals
Prof.Dr. Ana M. Gil

E-Mail Website
Guest Editor
Department of Chemistry, Technological Laboratories, CICECO - Aveiro Institute of Materials, University of Aveiro, 3810-093 Aveiro, Portugal
Interests: metabolomics of human biofluids, tissues, and cellular systems for the biochemical characterisation of diseases (mainly prenatal/newborn disorders and cancer); metabolomics testing of bio- and/or nano-materials for assessment of in vitro and in vivo biological performance; metabolomic assessment of environmental effects on human metabolism; metabolomics for the routine quality control of products and processes in the food industry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metabolomics entail the comprehensive analysis of endogenous metabolites in biological systems and seeks to describe how this inventory of small molecules (the metabolome) responds to stress factors such as diseases, drugs or toxicants. By reflecting the complex interplay between gene expression, enzymatic activities and metabolic fluxes, as well as linking genome-encoded events with the environment, the metabolome offers a privileged window onto cellular phenotypes and functional states. Over the last decade, the increasing awareness of the central role of metabolic pathways in biological processes, together with the advances in high-throughput profiling techniques, mainly Nuclear Magnetic Resonance (NMR) spectroscopy and mass spectrometry (MS), have boosted the application of metabolomics in various fields of research, including human health and nutrition, environmental interactions, functional genomics and toxicology.

This Special Issue aims at presenting recent developments and applications of metabolomics in toxicology. The topics to be covered include xenobiotics metabolism and toxicity, preclinical and clinical biomarkers of toxic injury, exposome impact on human health and disease, and ecotoxicology. Manuscripts dealing with other emergent issues in toxicology, such as the impact of nanomaterials on health, and food screening and safety are also highly welcome.

Dr. Iola Duarte
Prof. Ana Gil
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Metabolites is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • metabolomics
  • toxicology
  • xenobiotics metabolism and toxicity
  • injury biomarkers
  • environmental pollutants
  • nanotoxicity
  • food safety

Published Papers (5 papers)

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Research

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10 pages, 1087 KiB  
Article
A Multi-Methodological Protocol to Characterize PDO Olive Oils
by Simone Circi, Cinzia Ingallina, Silvia Vista, Donatella Capitani, Andrea Di Vecchia, Genesio Leonardi, Giovanni D’Achille, Luigi Centauri, Federica Camin and Luisa Mannina
Metabolites 2018, 8(3), 43; https://doi.org/10.3390/metabo8030043 - 28 Jul 2018
Cited by 11 | Viewed by 4016
Abstract
An analytical approach including Panel Test, Isotope Ratio Mass Spectrometry (IRMS) and Nuclear Magnetic Resonance (NMR) spectroscopy was proposed to characterize Italian “Colline Pontine” PDO olive oils (40 samples) of two consecutive crop years. Our approach has evidenced the high quality [...] Read more.
An analytical approach including Panel Test, Isotope Ratio Mass Spectrometry (IRMS) and Nuclear Magnetic Resonance (NMR) spectroscopy was proposed to characterize Italian “Colline Pontine” PDO olive oils (40 samples) of two consecutive crop years. Our approach has evidenced the high quality of these olive oils. Only 6 of 40 olive oils samples were defined as “defective” by the official Panel Test due to the detection of negative sensory attributes. The low variability of isotopic data monitored by IRMS confirmed that the olive oil samples all came from a limited geographical area. NMR spectra did not evidence any chemical composition anomaly in the investigated samples. In order to assess the influence of harvesting year over the olive oil chemical composition, the NMR analysis was extended to other 22 olive oil samples of a third harvesting year. NMR data were submitted to two different statistical methods, namely, analysis of variance (ANOVA) and principal component analysis (PCA) allowing olive oils of three consecutive harvesting years to be grouped. Full article
(This article belongs to the Special Issue Metabolomics in Toxicology)
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19 pages, 2667 KiB  
Article
Metabolomics Discovers Early-Response Metabolic Biomarkers that Can Predict Chronic Reproductive Fitness in Individual Daphnia magna
by Nadine S. Taylor, Alex Gavin and Mark R. Viant
Metabolites 2018, 8(3), 42; https://doi.org/10.3390/metabo8030042 - 23 Jul 2018
Cited by 35 | Viewed by 5300
Abstract
Chemical risk assessment remains entrenched in chronic toxicity tests that set safety thresholds based on animal pathology or fitness. Chronic tests are resource expensive and lack mechanistic insight. Discovering a chemical’s mode-of-action can in principle provide predictive molecular biomarkers for a toxicity endpoint. [...] Read more.
Chemical risk assessment remains entrenched in chronic toxicity tests that set safety thresholds based on animal pathology or fitness. Chronic tests are resource expensive and lack mechanistic insight. Discovering a chemical’s mode-of-action can in principle provide predictive molecular biomarkers for a toxicity endpoint. Furthermore, since molecular perturbations precede pathology, early-response molecular biomarkers may enable shorter, more resource efficient testing that can predict chronic animal fitness. This study applied untargeted metabolomics to attempt to discover early-response metabolic biomarkers that can predict reproductive fitness of Daphnia magna, an internationally-recognized test species. First, we measured the reproductive toxicities of cadmium, 2,4-dinitrophenol and propranolol to individual Daphnia in 21-day OECD toxicity tests, then measured the metabolic profiles of these animals using mass spectrometry. Multivariate regression successfully discovered putative metabolic biomarkers that strongly predict reproductive impairment by each chemical, and for all chemicals combined. The non-chemical-specific metabolic biomarkers were then applied to metabolite data from Daphnia 24-h acute toxicity tests and correctly predicted that significant decreases in reproductive fitness would occur if these animals were exposed to cadmium, 2,4-dinitrophenol or propranolol for 21 days. While the applicability of these findings is limited to three chemicals, they provide proof-of-principle that early-response metabolic biomarkers of chronic animal fitness can be discovered for regulatory toxicity testing. Full article
(This article belongs to the Special Issue Metabolomics in Toxicology)
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12 pages, 1014 KiB  
Article
Untargeted Metabolomic Analysis of Rat Neuroblastoma Cells as a Model System to Study the Biochemical Effects of the Acute Administration of Methamphetamine
by Garth L. Maker, Tobias Green, Ian Mullaney and Robert D. Trengove
Metabolites 2018, 8(2), 38; https://doi.org/10.3390/metabo8020038 - 07 Jun 2018
Cited by 5 | Viewed by 3557
Abstract
Methamphetamine is an illicit psychostimulant drug that is linked to a number of diseases of the nervous system. The downstream biochemical effects of its primary mechanisms are not well understood, and the objective of this study was to investigate whether untargeted metabolomic analysis [...] Read more.
Methamphetamine is an illicit psychostimulant drug that is linked to a number of diseases of the nervous system. The downstream biochemical effects of its primary mechanisms are not well understood, and the objective of this study was to investigate whether untargeted metabolomic analysis of an in vitro model could generate data relevant to what is already known about this drug. Rat B50 neuroblastoma cells were treated with 1 mM methamphetamine for 48 h, and both intracellular and extracellular metabolites were profiled using gas chromatography–mass spectrometry. Principal component analysis of the data identified 35 metabolites that contributed most to the difference in metabolite profiles. Of these metabolites, the most notable changes were in amino acids, with significant increases observed in glutamate, aspartate and methionine, and decreases in phenylalanine and serine. The data demonstrated that glutamate release and, subsequently, excitotoxicity and oxidative stress were important in the response of the neuronal cell to methamphetamine. Following this, the cells appeared to engage amino acid-based mechanisms to reduce glutamate levels. The potential of untargeted metabolomic analysis has been highlighted, as it has generated biochemically relevant data and identified pathways significantly affected by methamphetamine. This combination of technologies has clear uses as a model for the study of neuronal toxicology. Full article
(This article belongs to the Special Issue Metabolomics in Toxicology)
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16 pages, 1424 KiB  
Article
Investigation of Daphnia magna Sub-Lethal Exposure to Organophosphate Esters in the Presence of Dissolved Organic Matter Using 1H NMR-Based Metabolomics
by Vera Kovacevic, André J. Simpson and Myrna J. Simpson
Metabolites 2018, 8(2), 34; https://doi.org/10.3390/metabo8020034 - 19 May 2018
Cited by 17 | Viewed by 4240
Abstract
Organophosphate esters (OPEs) are frequently detected in aquatic environments. Hydrophobic OPEs with high octanol-water partition coefficients (Log KOW) will likely sorb to dissolved organic matter (DOM) and consequently alter OPE bioavailability and sub-lethal toxicity. 1H nuclear magnetic resonance (NMR)-based metabolomics [...] Read more.
Organophosphate esters (OPEs) are frequently detected in aquatic environments. Hydrophobic OPEs with high octanol-water partition coefficients (Log KOW) will likely sorb to dissolved organic matter (DOM) and consequently alter OPE bioavailability and sub-lethal toxicity. 1H nuclear magnetic resonance (NMR)-based metabolomics was used to evaluate how DOM (5 mg organic carbon/L) alters the metabolic response of Daphnia magna exposed to sub-lethal concentrations of three individual OPEs with varying hydrophobicity. D. magna exposed to the hydrophilic contaminant (Log KOW = 1.43) tris(2-chloroethyl) phosphate (TCEP) did not have substantial metabolic changes and DOM did not alter the metabolic response. There were significant increases in amino acids and a decrease in glucose from exposure to the hydrophobic contaminant (Log KOW = 3.65) tris(2-butoxyethyl) phosphate (TBOEP) which DOM did not mitigate, likely due to the high sub-lethal toxicity of TBOEP. Exposure to DOM and the hydrophobic contaminant (Log KOW = 4.76) triphenyl phosphate (TPhP) resulted in a unique metabolic response which was unlike TPhP only exposure, perhaps because DOM may be an additional stressor with TPhP exposure. Therefore, Log KOW values may not always predict how sub-lethal contaminant toxicity will change with DOM and there should be more consideration to incorporate DOM in sub-lethal ecotoxicology testing. Full article
(This article belongs to the Special Issue Metabolomics in Toxicology)
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Review

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24 pages, 2557 KiB  
Review
In-Vivo NMR Spectroscopy: A Powerful and Complimentary Tool for Understanding Environmental Toxicity
by Monica Bastawrous, Amy Jenne, Maryam Tabatabaei Anaraki and André J. Simpson
Metabolites 2018, 8(2), 35; https://doi.org/10.3390/metabo8020035 - 24 May 2018
Cited by 48 | Viewed by 6429
Abstract
Part review, part perspective, this article examines the applications and potential of in-vivo Nuclear Magnetic Resonance (NMR) for understanding environmental toxicity. In-vivo NMR can be applied in high field NMR spectrometers using either magic angle spinning based approaches, or flow systems. Solution-state NMR [...] Read more.
Part review, part perspective, this article examines the applications and potential of in-vivo Nuclear Magnetic Resonance (NMR) for understanding environmental toxicity. In-vivo NMR can be applied in high field NMR spectrometers using either magic angle spinning based approaches, or flow systems. Solution-state NMR in combination with a flow system provides a low stress approach to monitor dissolved metabolites, while magic angle spinning NMR allows the detection of all components (solutions, gels and solids), albeit with additional stress caused by the rapid sample spinning. With in-vivo NMR it is possible to use the same organisms for control and exposure studies (controls are the same organisms prior to exposure inside the NMR). As such individual variability can be reduced while continual data collection over time provides the temporal resolution required to discern complex interconnected response pathways. When multidimensional NMR is combined with isotopic labelling, a wide range of metabolites can be identified in-vivo providing a unique window into the living metabolome that is highly complementary to more traditional metabolomics studies employing extracts, tissues, or biofluids. Full article
(This article belongs to the Special Issue Metabolomics in Toxicology)
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