title: Systematic analytical characterization of new psychoactive substances: A case study.
abstract: New psychoactive substances (NPS) are synthesized compounds that are not usually covered by European and/or international laws. With a slight alteration in the chemical structure of existing illegal substances registered in the European Union (EU), these NPS circumvent existing controls and are thus referred to as "legal highs". They are becoming increasingly available and can easily be purchased through both the internet and other means (smart shops). Thus, it is essential that the identification of NPS keeps up with this rapidly evolving market. In this case study, the Belgian Customs authorities apprehended a parcel, originating from China, containing two samples, declared as being "white pigments". For routine identification, the Belgian Customs Laboratory first analysed both samples by gas-chromatography mass-spectrometry and Fourier-Transform Infrared spectroscopy. The information obtained by these techniques is essential and can give an indication of the chemical structure of an unknown substance but not the complete identification of its structure. To bridge this gap, scientific and technical support is ensured by the Joint Research Centre (JRC) to the European Commission Directorate General for Taxation and Customs Unions (DG TAXUD) and the Customs Laboratory European Network (CLEN) through an Administrative Arrangement for fast recognition of NPS and identification of unknown chemicals. The samples were sent to the JRC for a complete characterization using advanced techniques and chemoinformatic tools. The aim of this study was also to encourage the development of a science-based policy driven approach on NPS. These samples were fully characterized and identified as 5F-AMB and PX-3 using (1)H and (13)C nuclear magnetic resonance (NMR), high-resolution tandem mass-spectrometry (HR-MS/MS) and Raman spectroscopy. A chemoinformatic platform was used to manage, unify analytical data from multiple techniques and instruments, and combine it with chemical and structural information.
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy. Electronic address: joana.lobo@ec.europa.eu.
authors.forename: Joana
authors.initials: J
authors.lastname: Lobo Vicente
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy.
authors.forename: Hubert
authors.initials: H
authors.lastname: Chassaigne
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy.
authors.forename: Margaret V
authors.initials: MV
authors.lastname: Holland
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy.
authors.forename: Fabiano
authors.initials: F
authors.lastname: Reniero
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy; Czech Agriculture and Food inspection Authority, Květná 15, 603 00 Brno, Czech Republic.
authors.forename: Kamil
authors.initials: K
authors.lastname: Kolář
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy.
authors.forename: Salvatore
authors.initials: S
authors.lastname: Tirendi
authors.affiliation: European Commission, Joint Research Centre, Institute for Environment and Sustainability (IES), Sustainability Assessment Unit, via E. Fermi, 2749, TP 291, I-21020 Ispra (VA), Italy.
authors.forename: Ine
authors.initials: I
authors.lastname: Vandecasteele
authors.affiliation: Laboratory of Customs & Excises, Blijde Inkomststraat 20, B-3000 Leuven, Belgium.
authors.forename: Inge
authors.initials: I
authors.lastname: Vinckier
authors.affiliation: European Commission, Joint Research Centre, Institute for Health and Consumer Protection (IHCP), Chemical Assessment and Testing Unit, via E. Fermi, 2749, TP 281, I-21020 Ispra (VA), Italy.
authors.forename: Claude
authors.initials: C
authors.lastname: Guillou
mesh_terms: D001530:Belgium; D003415:Crime / Q000331:legislation & jurisprudence; D053593:Forensic Toxicology; D006801:Humans; D009682:Magnetic Resonance Spectroscopy; D013058:Mass Spectrometry; D011619:Psychotropic Drugs / Q000032:analysis*; D015813:Substance Abuse Detection / Q000379:methods*
chemical_list: D011619:Psychotropic Drugs
keywords: Benzodiazepines; HR-MS/MS; NMR; New psychoactive substances; Synthetic cannabinoids