Identification of Potentially Toxic Transformation Products Produced in Polycyclic Aromatic Hydrocarbon Bioremediation Using Suspect and Non-Target Screening Approaches.

Polycyclic aromatic hydrocarbons (PAHs) are a class of ubiquitous environmental contaminants that can be remediated through physical, chemical, or biological means. Treatment strategies can lead to the formation of PAH-transformation products (PAH-TPs) that, despite having the potential for adverse ecological and human health effects, are unregulated and understudied in environmental monitoring and remediation. Unavailability of reference standards for PAH-TPs limits the ability to identify PAH-TPs by targeted methods. This study utilized suspect and nontarget screening approaches to identify PAH-TPs produced by a bacterial culture, Rhodococcus rhodochrous ATCC 21198, using liquid chromatography-high resolution mass spectrometry. Open-source tools were used to predict biotransformation products, predict potential PAH-TP structures from mass spectra, and estimate health hazards of potential PAH-TPs. The workflow developed in this study allowed for the tentative identification of 16 PAH-TPs (confidence levels 2a to 3), seven of which were not previously detected by targeted analysis. Several new potential transformation pathways for our bacterial pure culture were suggested by the PAH-TPs, including carboxylation, sulfonation and up to three hydroxylation reactions. A computational toxicity assessment indicated that the PAH-TPs shared many hazard characteristics with their parent compounds, including genotoxicity and endocrine disruption, highlighting the importance of considering PAH-TPs in future PAH studies.