Gas-phase and air-solid interface behavior of phthalate plasticizer and ozone: The influence of indoor mineral dust

• Published in: Journal of hazardous materials Vol. 477; p. 135344
• Main Authors: Wang, Xueyu, Cheng, Sisi, Zou, Pengcheng, Bao, Lei, Ma, Guangcai, Wei, Xiaoxuan, Yu, Haiying
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 15.09.2024
• Subjects: Eco-toxicity; Emerging pollutant; Heterogeneous chemistry; Indoor dust; Secondary organic aerosol; Eco-toxicity; Secondary organic aerosol; Heterogeneous chemistry; Indoor dust; Emerging pollutant
• ISSN: 0304-3894; 1873-3336; 1873-3336
• DOI: 10.1016/j.jhazmat.2024.135344

Indoor environments serve as reservoirs for a variety of emerging pollutants (EPs), such as phthalates (PAE), with intricate interactions occurring between these compounds and indoor oxidants alongside dust particles. However, the precise mechanisms governing these interactions and their resulting environmental implications remain unclear. By theoretical simulations, this work uncovers multi-functional compounds and high oxygen molecules as important products arising from the interaction between DEP/DEHP and O3, which are closely linked to SOA formation. Further analysis reveals a strong affinity of DEP/DEHP for mineral dust surfaces, with an adsorption energy of 22.11/30.91 kcal mol−1, consistent with a higher concentration of DEHP on the dust surface. Importantly, mineral particles are found to inhibit every step of the reaction process, albeit resulting in lower product toxicity compared to the parent compounds. Thus, timely removal of dust in an indoor environment may reduce the accumulation and residue of PAEs indoors, and further reduce the combined exposure risk produced by PAEs-dust. This study aims to enhance our understanding of the interaction between PAEs and SOA formation, and to develop a fundamental reaction model at the air-solid surface, thereby shedding light on the microscopic behaviors and pollution mechanisms of phthalates on indoor dust surfaces. [Display omitted] •The air and air-solid properties of PAEs with O3 are studied by QC and MD.•Criegee intermediates are easy to react with H2O/HCOOH and have close ΔE value.•VdW interaction is an important reason for the high DEHP content in dust.•Indoor dust can change the oxidation mechanism and inhibit the reaction of PAEs.•The less dust indoors can reduce the direct and potential hazards of PAEs.