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

<p>This repository is supplementary to&nbsp;the manuscript "Suspect and Nontarget Screening Reveal the Underestimated Risks of Antibiotic Transformation Products in Wastewater Treatment Plant Effluents"&nbsp;(DOI: 10.1021/acs.est.3c05008).&nbsp;This&nbsp;repository contains&nbsp;scripts of TPs collection and QSRR model as well the generated data set.</p><p>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.</p>