Recognition and Prioritization of Chemical Mixtures and Transformation Products in Chinese Estuarine Waters by Suspect Screening Analysis

Chemical mixtures in surface waters could have significant impacts on exposure risks to human beings and pollution stress to aquatic system. By suspect screening analysis of high-resolution mass spectrometry data, occurrence, and compositions of ToxCast chemicals were investigated in grab estuarine water samples from a combination of 20 rivers that represents approximately 70% of the total river flow discharge along the east coast of China. In total, 59 ToxCast chemicals in seven use categories were identified, in which pesticides, intermediates, and pharmaceuticals were the abundant analogues. Significant differences in pollutant composition profiles were noticed, which possibly reflected singular release pattern and geographical-relevant usage preference (especially for herbicides and fungicides in the pesticide category). With the aid of tentative quantitative/semiquantitative measurement, essential contributors to the cumulative pollutant mass discharges and aquatic acute toxicity potentials were focused onto few particular chemicals. Existence of transformation products was further explored, which indicated that the fates of the selected parent ToxCast chemicals could be influenced by dominating transformation reactions (e.g., N-dealkylation and hydroxylation) and possible environmental factors (i.e., microbial activity). The results emphasize the necessity of suspect screening analysis for assessing the influence of terrestrial emissions of pollutants to the surrounding environment.