Enhanced Biodegradation of Phthalic Acid Esters’ Derivatives by Plasticizer-Degrading Bacteria ( Burkholderia cepacia, Archaeoglobus fulgidus, Pseudomonas aeruginosa ) Using a Correction 3D-QSAR Model

Haigang Zhang, Chengji Zhao and Hui Na
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Haigang Zhang: Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 130012, China
Chengji Zhao: Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 130012, China
Hui Na: Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 130012, China

IJERPH, 2020, vol. 17, issue 15, 1-17

Abstract: A phthalic acid ester’s (PAEs) comprehensive biodegradability three-dimensional structure-activity relationship (3D-QSAR) model was established, to design environmentally friendly PAE derivatives, which could be simultaneously degraded by plasticizer-degrading bacteria, such as Burkholderia cepacia , Archaeoglobus fulgidus , and Pseudomonas aeruginosa . Only three derivatives of diethyl phthalate (DEP (DEP-27, DEP-28 and DEP-29)) were suited for their functionality and environmental friendliness, which had an improved stability in the environment and improved the characteristics (bio-toxicity, bioaccumulation, persistence, and long-range migration) of the persistent organic pollutants (POPs). The simulation inference of the microbial degradation path before and after DEP modification and the calculation of the reaction energy barrier exhibited the energy barrier for degradation being reduced after DEP modification and was consistent with the increased ratio of comprehensive biodegradability. This confirmed the effectiveness of the comparative molecular similarity index analysis (CoMSIA) model of the PAE’s comprehensive biodegradability. In addition, a molecular dynamics simulation revealed that the binding of the DEP-29 derivative with the three plasticizer-degradation enzymes increased significantly. DEP-29 could be used as a methyl phthalate derivative that synergistically degrades with microplastics, providing directional selection and theoretical designing for plasticizer replacement.

Keywords: diethyl phthalate; plasticizer-degrading bacteria; biodegradation; molecular modification; molecular dynamics (search for similar items in EconPapers)
JEL-codes: I I1 I3 Q Q5 (search for similar items in EconPapers)
Date: 2020
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