Theoretical study on the degradation mechanism, kinetics and toxicity for aqueous ozonation reaction of furan derivatives

被引:3
作者
Xiao, Weikang [1 ]
Yan, Suding [2 ]
Liu, Xiufan [1 ]
Sun, Simei [3 ]
Khan, Zia U. I. Haq [4 ]
Wu, Wenzhong [5 ]
Sun, Jingyu [1 ]
机构
[1] Hubei Normal Univ, Coll Chem & Chem Engn, Hubei Key Lab Pollutant Anal & Reuse Technol, Cihu Rd 11, Huangshi 435002, Hubei, Peoples R China
[2] Hubei Normal Univ, Coll Urban & Environm Sci, Huangshi 435002, Peoples R China
[3] Hubei Normal Univ, Coll Phys & Elect Sci, Huangshi Key Lab Photoelect Technol & Mat, Huangshi 435002, Peoples R China
[4] COMSATS Univ Islamabad, Dept Environm Sci, Vehari Campus, Vehari 61100, Pakistan
[5] Hubei Normal Univ, Coll Foreign Languages, Cihu Rd 11, Huangshi 435002, Hubei, Peoples R China
基金
中国国家自然科学基金;
关键词
2-Furoic acid; Ozonolysis; Structure activity relationship; Degradation mechanism; Rate constants; Toxicity assessment; GAS-PHASE REACTION; THERMODYNAMIC PROPERTIES; WATER; OXIDATION; PRODUCTS; TRANSFORMATION; HYDROCARBONS; OZONOLYSIS; ATMOSPHERE; PATHWAYS;
D O I
10.1016/j.chemosphere.2023.138782
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
The compounds including furan-2,5-dicarboxylic acid (FDCA), 2-methyl-3-furoic acid (MFA), and 2-furoic acid (FA), containing Furan ring are considered to be possessing high ozone reactivity, although in depth studies of their ozonation processes have not been carried out yet. Hence, mechanism, kinetics and toxicity by quantum chemical, and their structure activity relationship are being investigated in this study. Studies of reaction mechanisms revealed that during the ozonolysis of three furan derivatives containing C=C double bond, furan ring opening occurs. At temperature (298 K) and pressure of 1 atm, the degradations rates of 2.22 x 103 M-1 s-1 (FDCA), 5.81 x 106 M-1 s-1 (MFA) and 1.22 x 105 M-1 s-1 (FA) suggested that the reactivity order is: MFA > FA > FDCA. In the presence of water, oxygen and ozone, the Criegee intermediates (CIs) as the primary products of ozonation would produce lower molecule weight of aldehydes and carboxylic acids by undergoing degradation pathways. The aquatic toxicity reveals that three furan derivatives play green chemicals roles. Significantly, most of the degradation products are least harmful to organisms residing in the hydrosphere. The mutagenicity and developmental toxicity of FDCA is minimum as compared to FA and MFA, which shows the applicability of FDCA in a wider and broader field. Results of this study reveal its importance in the industrial sector and degradation experiments.
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页数:11
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