Screening and prioritization of organic chemicals in a large river basin by suspect and non-target analysis

Abstract

Many organic chemicals are present in aquatic environments, but how to screen and prioritize these chemicals has always been a difficult task. Here we investigated organic chemicals in the West River Basin by using a developed non-target identification workflow. A total of 957 chemicals were tentatively identified, with 96 assigned as high confidence levels by matching with reference standards, MassBank spectral library, and using CompTox Chemistry Dashboard database as the compound library for MetFrag. More pesticides and their transformation products (e.g., metolachlor ESA, acetochlor ESA, deethylatrazine, and hydroxyatrazine) were detected in the wet season due to the increasing usage. High detection of pharmaceutical and personal care products and their transformation products in the tributaries was linked to rural farming and human activities. Irbesartan that is used to treat high blood pressure was recognized in the river and positive correlations between some detected chemicals and irbesartan were observed, indicating a domestic wastewater source. Ecological risks of the identified chemicals were calculated by toxicological prioritization ranking schemes, and 24 chemicals showed high ToxPi scores in the river. The results from this study show the presence of a large number of emerging organic chemicals in our waterways, and demonstrated conceptual schemes for integrating risk assessment into a non-target screening workflow.

Keywords: Aquatic environment; Emerging contaminants; Non-target screening; Spatio-temporal distribution; Transformation products.