PMID- 32717867
OWN - NLM
STAT- MEDLINE
DCOM- 20201130
LR  - 20201130
IS  - 1660-4601 (Electronic)
IS  - 1661-7827 (Print)
IS  - 1660-4601 (Linking)
VI  - 17
IP  - 15
DP  - 2020 Jul 23
TI  - Enhanced Biodegradation of Phthalic Acid Esters' Derivatives by 
      Plasticizer-Degrading Bacteria (Burkholderia cepacia, Archaeoglobus fulgidus, 
      Pseudomonas aeruginosa) Using a Correction 3D-QSAR Model.
LID - 10.3390/ijerph17155299 [doi]
LID - 5299
AB  - 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.
FAU - Zhang, Haigang
AU  - Zhang H
AUID- ORCID: 0000-0002-1075-8603
AD  - Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 
      130012, China.
FAU - Zhao, Chengji
AU  - Zhao C
AD  - Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 
      130012, China.
FAU - Na, Hui
AU  - Na H
AD  - Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, Changchun 
      130012, China.
LA  - eng
PT  - Journal Article
DEP - 20200723
PL  - Switzerland
TA  - Int J Environ Res Public Health
JT  - International journal of environmental research and public health
JID - 101238455
RN  - 0 (Esters)
RN  - 0 (Phthalic Acids)
RN  - 0 (Plastics)
SB  - IM
MH  - *Archaeoglobus fulgidus
MH  - Biodegradation, Environmental
MH  - *Burkholderia cepacia
MH  - Esters
MH  - Phthalic Acids
MH  - Plastics
MH  - *Pseudomonas aeruginosa
MH  - Quantitative Structure-Activity Relationship
PMC - PMC7432126
OTO - NOTNLM
OT  - biodegradation
OT  - diethyl phthalate
OT  - molecular dynamics
OT  - molecular modification
OT  - plasticizer-degrading bacteria
COIS- The authors declare no conflict of interest.
EDAT- 2020/07/29 06:00
MHDA- 2020/12/01 06:00
PMCR- 2020/08/01
CRDT- 2020/07/29 06:00
PHST- 2020/06/27 00:00 [received]
PHST- 2020/07/15 00:00 [revised]
PHST- 2020/07/21 00:00 [accepted]
PHST- 2020/07/29 06:00 [entrez]
PHST- 2020/07/29 06:00 [pubmed]
PHST- 2020/12/01 06:00 [medline]
PHST- 2020/08/01 00:00 [pmc-release]
AID - ijerph17155299 [pii]
AID - ijerph-17-05299 [pii]
AID - 10.3390/ijerph17155299 [doi]
PST - epublish
SO  - Int J Environ Res Public Health. 2020 Jul 23;17(15):5299. doi: 
      10.3390/ijerph17155299.