Suspect and Nontarget Screening Reveal the Underestimated Risks of Antibiotic Transformation Products in Wastewater Treatment Plant Effluents

This repository is supplementary to the manuscript "Suspect and Nontarget Screening Reveal the Underestimated Risks of Antibiotic Transformation Products in Wastewater Treatment Plant Effluents" (DOI: 10.1021/acs.est.3c05008). This repository contains scripts of TPs collection and QSRR model as well the generated data set.
We compiled a suspect list of antibiotics containing 663 compounds. Corresponding suspect TPs were collected in silico with BioTransformer 3.0 and through a library search from PubChem data, which were both performed in batch mode using the patRoon 2.0 package. After merging results and removing duplicates, 88,823 TPs remained for suspect screening. Quantitative-structure retention relationship (QSRR) models were developed for the suspect antibiotics and TPs using target compounds to predict their retention times with the Retip package.