Screening new persistent and bioaccumulative organics in China's inventory of industrial chemicals.

Over a third of the world's annual chemical production and sales occur in China. Thus knowledge of the properties of the substances produced and emitted there is important from a global perspective. The chemical Inventory of Existing Chemical Substances of China (IECSC) lists over 45,000 chemicals. When compared to the North American (NA) or European (EU) chemical inventories, 6916 substances were found to be unique to the IECSC. We retrieved structural information for 14,938 organic chemicals in the IECSC and determined their overall persistence (POV), bioaccumulation factor (BAF) and long range transport potential (transfer efficiency, TE) using in silico approaches with the goal of identifying new chemicals with properties that might lead to global contamination issues. Overall, 10% of the 14,938 chemicals were unique to the IECSC and their Pov, BAF, and TE values were generally greater than for the larger dataset. We prioritized 27 neutral organic compounds predicted to have prolonged environmental persistence, and high potential for bioaccumulation and long-range transport when compared with polychlorinated biphenyls as a benchmark. We also identified 69 organofluorine compounds with 3 or more perfluorinated moieties, unique to the IECSC. Screening approaches and results from this study help to identify and prioritize those to be considered in further top-down and bottom-up assessments (environmental modeling and monitoring).

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