The reaction laws and toxicity effects of phthalate acid esters (PAEs) ozonation degradation on the troposphere. (15th February 2022)

• Record Type: Journal Article
• Authors: Huo, Yanru; An, Zexiu; Li, Mingxue; Sun, Jianfei; Jiang, Jinchan; Zhou, Yuxin; He, Maoxia
• Is Part Of: Environmental pollution. Volume 295(2022)
• Publication Date: 2022-02-15
• Subjects: Phthalate acid esters (PAEs) -- Ozonolysis -- Theoretical computational methods -- Atmosphere -- Toxicity; Pollution -- Periodicals; Pollution -- Environmental aspects -- Periodicals; Environmental Pollution -- Periodicals; Pollution -- Périodiques; Pollution -- Aspect de l'environnement -- Périodiques; Pollution -- Effets physiologiques -- Périodiques; Pollution; Pollution -- Environmental aspects; Periodicals; Electronic journals; 363.73
• DOI: 10.1016/j.envpol.2021.118692
• Languages: English
• ISSNs: 0269-7491

Abstract

Abstract: 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 atmosphere and the toxicity of DMP (take DMP as an example) in the conversion process. The results show that the electron-donating effect of the ortho position of the LMW PAEs has the most obvious influence on the ozonolysis. We summarized the ozonation reaction law of LMW PAEs at the optimal reaction site. At 298 K, the law of initial ozonolysis total rate constant of the LMW PAEs is k DIP > k DPP > k DIBP > k DMP > k DEP > k DBP, and the range is 9.56 × 10 −25 cm 3 molecule −1 s −1 — 1.47 × 10 −22 cm 3 molecule −1 s −1 . According to the results of toxicity assessment, the toxicity of products is lower than DMP for aquatic organisms after ozonolysis. But those products have mutagenicity, developmental toxicity, non-genotoxicity, carcinogenicity, and corrosiveness to the skin. The proposed ozonolysis mechanism promotes our understanding of the environmental risks of PAEs and provides new ideas for studying the degradation of PAEs in the tropospheric gas phase. Graphical abstract: Image 1 Highlights: A summary of the initial ozonolysis law of LMW PAEs in the atmosphere. Taking DMP as an example, the ozonolysis mechanism of PAEs was discussed deeply. Evaluated the ecotoxicity and health effects of DMP and ozonation products.