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Low-molecular-weight (LMW) phthalate acid esters (PAEs) tend to enter the atmosphere, flying for several kilometers, so it is easy to endanger human health. This work is the first to use quantum chemistry calculations (Gaussian 16 program) and computational toxicology (ECOSAR, TEST, and Toxtree software) to comprehensively study the ozonolysis mechanism of six LMW PAEs (dimethyl phthalate (DMP), diethyl phthalate (DEP), dipropyl phthalate (DPP), diisopropyl phthalate (DIP), dibutyl phthalate (DBP), and diisobutyl phthalate (DIBP)) in the
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