Comprehensive investigation and risk assessment of organic contaminants in Yellow River Estuary using suspect and nontarget screening strategies

Contaminants of emerging concerns (CECs) include numerous chemicals that may pose known and unknown risks to the ecosystem, and identification and risk ranking of these compounds is essential for the environmental management. In this study, liquid and gas chromatography time-of-flight mass spectrometry (LC-QTOF-MS and GC-QTOF-MS) were used to characterize the occurrence of CECs in the surface water of the Yellow River Estuary (YRE). A total of 295 and 315 chemicals were identified by LC-QTOF-MS and GC-QTOF-MS, respectively. The occurrence of two compounds, erucamide and 2-phenylquinoline, was for the first time reported in the aquatic environment in YRE. The concentrations of 121 CECs, including 35 antibiotics, 49 pesticides and veterinary, 16 polycyclic aromatic hydrocarbons and 21 phthalic acid esters were further quantified by target analysis, which showed the detection of 99 compounds in the surface water in the range of 7.07-4611.26 ng/L. Ecological risks of pollutants based on the risk quotient (RQ) method revealed that 13 pollutants posed ecological risks to the aquatic ecosystem (RQ > 1), and pesticides (n = 12) were the main risk contributors. Here, all CECs data sets were finally transformed and ranked in the framework of the toxicological priority index (ToxPi), and a total of 81 priority control pollutants were identified in the surface water of YRE. This study highlighted the necessity of suspect and nontarget screening for CECs in estuaries, and revealed the importance of localized contamination sources in urban and agricultural environment.