A computationally supported designer benzodiazepine strategy for public toxicology laboratories
Heather L. Ciallella, Danai T Taruvinga, Kimberly Yacoub, Szabolcs Sofalvi, Samantha M Delor, Claire K Kaspar, Christie L Mitchell-Mata, Shelby Travaglianti, Eric S. Lavins, Luigino G. Apollonio · Journal of Analytical Toxicology · 2024
Public laboratories must balance innovative and existing methods to keep up with designer drug trends. This article presents a strategy for handling designer benzodiazepines (DBZDs) in casework from screening to interpretation. The cross-reactivity of 22 DBZDs and metabolites was tested against the Immunalysis™ benzodiazepine (BZD) direct enzyme-linked immunosorbent assay kit. The kit had high intra-analyte precision (coefficients of variation 0.98), but 1/x weighting provided the most consistently accurate concentrations. Six computational models were developed to predict γ-aminobutyric acid-A receptor binding affinity to assist in case interpretation (r2 > 0.70 for cross-validation and test set prediction). These models were used to predict the binding affinity of analytes in the confirmation method. Other public laboratories can use this same practical strategy to adapt to any designer drug class (e.g., BZDs, opioids, cannabinoids and stimulants).