Risk Assessment for synthetic cannabinoids: an application in criminal science

Synthetic cannabinoids are commonly sprayed on herbal products to reproduce the cannabis recreational effects and are known as ‘‘spice’’. According to UNODC (United Nations Office on Drugs and Crime) the toxic effects of these drugs are still unknown. Many harm effects and fatalities have been associated to synthetic cannabis. Physicochemical and pharmacological properties are not easily found. Knowledge about these substances are important to criminal science: they can provide information to drive efforts for both law enforcement as for harm reduction policies. In this sense, in silico methods are an alternative to understand the behavior of these new substances, once experimental measures are commonly time-consuming and may involve high costs. The main goal of this work was to evaluate a series of heterocyclic compounds, 1,3disubstituted indole and 2-azaindole derivatives identified in forensic samples. Molecular structures were studied by means of ORCA 4.0.1 package. Toxicological variables were calculated by ACD/I-Lab 2.0: LogP and LD50 for many human (blood, duodenum etc.) and animal (rat and mouse). We also used experimental values of human CB1 and CB2 receptors based on affinities obtained in radioligand binding studies (Forensic Toxicol. (2016) 34:329–343). Toxicological values were used as dependent variables and Partial Least Squares regression was performed on Pirouette® Package. Ten regression models were obtained against the structural properties. Both in silico as experimental values were able to give information about the toxicological behavior of CBs and give insights about risk assessment.