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Molecular Advances in Forensic Toxicology: Innovative Approaches in Detection of New Psychoactive Substances

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Toxicology".

Deadline for manuscript submissions: closed (25 February 2026) | Viewed by 10653

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Special Issue Editors

Dr. Roberta Tittarelli

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Laboratory of Forensic Toxicology, Section of Legal and Forensic Medicine, Social Security and Forensic Toxicology, Department of Biomedicine and Prevention, Faculty of Medicine and Surgery, University of Rome “Tor Vergata”, Via Montpellier 1, 00133 Rome, Italy
Interests: toxicological analysis; new psychoactive substances; forensic toxicology; drug toxicity; drug diversion

Dr. Giulio Mannocchi

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Guest Editor

Laboratory of Forensic Toxicology, Section of Legal and Forensic Medicine, Social Security and Forensic Toxicology, Department of Biomedicine and Prevention, Faculty of Medicine and Surgery, University of Rome “Tor Vergata”, Via Montpellier 1, 00133 Rome, Italy
Interests: toxicological analysis; forensic toxicology; drug toxicity; new psychoactive substances; method validation

Special Issue Information

Dear Colleagues,

In recent years, the field of forensic toxicology has expanded significantly, meaning that forensic toxicologists face new technical and analytical challenges in determining substances of abuse and their metabolites in biological and non-biological samples.

The introduction of an increasing number of new molecules into the illicit market of new psychoactive substances (NPSs) and an increase in the non-medical use of pharmaceuticals and drugs have made it more difficult to develop fast and sensitive analytical methods for the rapid determination of the molecular structure of parent compounds and their metabolites.

The high risk of consumption of new substances is closely related to the lack of knowledge of their potency and abuse potential, representing a serious public health problem.

Current methodological analyses include chromatographic techniques coupled with mass spectrometry for the molecular identification and quantification of psychotropic substances and high-resolution mass spectrometry (HRMS) approaches, which are used to identify new molecules and study their metabolites.

We would like to invite you to contribute to our Special Issue in International Journal of Molecular Sciences (IJMS), entitled “Molecular Advances in Forensic Toxicology: Innovations Approaches in Detection of New Psychoactive Substances”, which will focus on the importance of the sample preparation, development and implementation of analytical methods for the molecular detection of psychotropic substances in biological and non-biological matrices.

Dr. Roberta Tittarelli
Dr. Giulio Mannocchi
Guest Editors

Manuscript Submission Information

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Keywords

addiction
new psychoactive substances
mass spectrometry
biological matrices
diversion
forensic toxicology
drug testing

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Research

20 pages, 1440 KB

Open AccessArticle

Oral Fluid Concentrations and Pharmacological Effects of Clephedrone and Methylone in Humans

by Lourdes Poyatos, Melani Núñez-Montero, Olga Hladun, Georgina De la Rosa, Soraya Martín, Sebastian Videla, Silvia Martínez-Couselo, Mireia Ventura, Nunzia La Maida, Annagiulia Di Trana, Francesco Paolo Busardò, Marta Torrens, Simona Pichini, Clara Pérez-Mañá, Magí Farré and Esther Papaseit

Int. J. Mol. Sci. 2026, 27(1), 89; https://doi.org/10.3390/ijms27010089 - 21 Dec 2025

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Abstract

Synthetic cathinones represent the second most frequently reported group of new psychoactive substances identified annually, according to the United Nations. It remains unknown whether specific derivatives differ in the onset of effects related to absorption kinetics. Clephedrone (4-chloromethcathinone, 4-CMC) has been among the most frequently seized cathinones in recent years; however, available data on its pharmacology and abuse potential remain scarce. A non-controlled, prospective, observational study was conducted involving eight healthy volunteers (six women) who self-administered a single oral dose of clephedrone (100 or 150 mg). Study variables were assessed at baseline and over a 5-h period following administration, including vital signs and subjective effects. Oral fluid concentrations of clephedrone and cortisol were determined. For comparison, this article also presents previously unpublished data from a pilot study in which 12 healthy male participants received 150 or 200 mg of methylone under comparable conditions to evaluate effects. Results indicated that both clephedrone and methylone produced stimulant-like subjective effects. However, clephedrone exhibited a delayed onset and peak of effects compared with methylone, indicating a clinically relevant pharmacokinetic difference. Both substances were detected in oral fluid, with peak concentrations occurring later following clephedrone administration, consistent with its delayed pharmacodynamic profile. Full article

(This article belongs to the Special Issue Molecular Advances in Forensic Toxicology: Innovative Approaches in Detection of New Psychoactive Substances)

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22 pages, 1875 KB

Open AccessArticle

Biochemical Identification and Clinical Description of Medetomidine Exposure in People Who Use Fentanyl in Philadelphia, PA

by Phil Durney, Jennifer L. Kahoud, TaReva Warrick-Stone, Maeve Montesi, Meg Carter, Sabrina Butt, Alberto Martinez Mencia, Louisa Omoregie, Monali Shah, Mariah Bloomfield, Nicholas Tomasko, Rebecca Jaffe, Allison Herens, Warren R. Korn, Karen Alexander, Douglas Stickle, Dennis Goodstein, Lara Carson Weinstein and Kory S. London

Int. J. Mol. Sci. 2025, 26(14), 6715; https://doi.org/10.3390/ijms26146715 - 13 Jul 2025

Cited by 10 | Viewed by 3448

Abstract

Medetomidine, a veterinary α2-adrenergic agonist, has recently emerged as an adulterant in the non-medical opioid supply, yet human exposure has remained poorly characterized. We conducted a pragmatic retrospective cohort analysis utilizing chart review and liquid chromatography–tandem mass spectrometry (LC-MS/MS) toxicology testing on available urine samples from patients presenting to two hospitals in Philadelphia, PA, who fit two clinical phenotypes, intoxication or withdrawal. Samples also underwent glucuronidase pre-treatment to assess impact on the yield of medetomidine and xylazine metabolite detection. Testing identified universal exposure to medetomidine (58/58 samples) via the 3-hydroxy-medetomidine (3-OH-M) metabolite, post glucuronidase treatment and variable xylazine exposure (40/58 samples). Importantly, 32% of medetomidine exposures would have been missed without enzymatic pre-treatment. Patients exhibited two distinct clinical phenotypes: intoxication, characterized primarily by sedation; bradycardia; and often hypotension, and withdrawal, presenting with life-threatening tachycardia; hypertension and often encephalopathy. Notably, clinical phenotype correlated with urinary concentrations of 3-OH-M but not xylazine. These findings underscore the critical need for heightened clinical awareness and need for contemporaneous toxicologic screening mechanisms for medetomidine exposure, emphasizing its distinct clinical presentations and the potential public health implications posed by its widespread adulteration in illicit opioids. Full article

(This article belongs to the Special Issue Molecular Advances in Forensic Toxicology: Innovative Approaches in Detection of New Psychoactive Substances)

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13 pages, 1568 KB

Open AccessArticle

Development and Validation of a Fast and Sensitive UPLC-MS/MS Method for Ethyl Glucuronide (EtG) in Hair, Application to Real Cases and Comparison with Carbohydrate-Deficient Transferrin (CDT) in Serum

by Leonardo Romani, Giulio Mannocchi, Federico Mineo, Francesca Vernich, Lucrezia Stefani, Luigi Tonino Marsella and Roberta Tittarelli

Int. J. Mol. Sci. 2025, 26(3), 1344; https://doi.org/10.3390/ijms26031344 - 5 Feb 2025

Cited by 2 | Viewed by 4447

Abstract

Alcohol is responsible for an ever-increasing number of deaths worldwide, and many road accidents are caused by irresponsible drinking and driving. The use of biomarkers that can support a diagnosis of alcohol abuse is a very important tool that can improve the prevention of many alcohol-related diseases and serious traffic accidents. The main aim of our study was the full validation of a rapid and simple method by ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) to detect ethyl glucuronide in hair (hEtG). The method was successfully applied to n = 171 real hair samples collected from drivers convicted of driving while impaired by alcohol or drugs. A comparison of hEtG and serum Carbohydrate-Deficient Transferrin percentages (% CDT) was also performed to carefully evaluate the data in relation to the specific detection windows of the two different biomarkers. Most of the drivers with hEtG > 30 pg/mg were males in their thirties. None of the hEtG-positives had a serum % CDT above the cutoff (≥2%). Although some researchers suggest caution until solid data are available on the possible effects of interindividual variability that may influence EtG incorporation and metabolism, hEtG is a very useful biomarker of long-term alcohol exposure that shows greater reliability than traditional blood markers. Full article

(This article belongs to the Special Issue Molecular Advances in Forensic Toxicology: Innovative Approaches in Detection of New Psychoactive Substances)

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Molecular Advances in Forensic Toxicology: Innovative Approaches in Detection of New Psychoactive Substances

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