Characterisation of Novel Illicit Drugs Based on Computational Toxicology

In recent decades, different illicit drugs have been emerging in the black market causing increasing public health concerns. This paper presents some of the most important toxicological aspects of a series of drugs that are representative for two classes of substances of abuse, i.e., DOx and NBOMe. More specifically, the Verhaar Fish baseline toxicity (BLTF96), the Verhaar Daphnia baseline toxicity (BLTD48), the Verhaar Algae baseline toxicity (BLTA96), the LD50 (the median lethal dose), the immunotoxicity and the carcinogenicity were determined. Principal Component Analysis (PCA) was then used to compare the pharmacological behavior of the two classes of compounds.