PMID- 35917712
OWN - NLM
STAT- MEDLINE
DCOM- 20220823
LR  - 20220823
IS  - 1090-2414 (Electronic)
IS  - 0147-6513 (Linking)
VI  - 242
DP  - 2022 Sep 1
TI  - In-silico study of reducing human health risk of POP residues' direct (from tea) 
      or indirect exposure (from tea garden soil): Improved rhizosphere microbial 
      degradation, toxicity control, and mechanism analysis.
PG  - 113910
LID - S0147-6513(22)00750-3 [pii]
LID - 10.1016/j.ecoenv.2022.113910 [doi]
AB  - The accumulation of potentially harmful substances in tea garden soils and tea 
      leaves, especially persistent organic pollutants (POPs), is a special concern for 
      tea consumers worldwide. However, their potential health and ecological risks in 
      tea gardens have rarely been investigated. This study proposed measures to 
      improve the degradation ability of POPs by the tea rhizosphere and to reduce the 
      human health risks caused by POPs after tea consumption. In this study, the 
      binding energy values of six types of POPs and the degraded protein were used to 
      reflect the degradation ability and calculated using molecular dynamic 
      simulations. The main root secretions (i.e., catechin, glucose, arginine, and 
      oxalic acid) were selected and applied with a combination of tea fertilizer and 
      trace element combination (i.e., urea, straw, and copper element), leading to an 
      improved degradation ability (49.59 %) of POPs. To investigate the mechanisms of 
      the factors that affect the degradation ability, molecular docking, tensor 
      singular value decomposition methods, multivariate correlation analysis and 
      2D-QSAR model were used. The results showed that the solvation energy and solvent 
      accessible surface area are the main forces, and the molecular weight, boiling 
      point, and topological radius of the POPs were the key molecular features 
      affecting their degradation ability. Based on the three key characteristics, a 
      diet avoidance scheme (i.e., avoiding lysine, maslinic acid, ethanol, 
      perfluorocaproic acid, and cholesterol with tea), which can reduce the binding 
      ability of POP residues to aromatic hydrocarbon receptors by 506.13 %. This work 
      will provide theoretical strategies to improve the quality and safety of tea 
      production and reduce the potential risks of harmful substance residues in tea 
      garden soils and tea leaves.
CI  - Copyright (c) 2022 The Authors. Published by Elsevier Inc. All rights reserved.
FAU - Du, Meijin
AU  - Du M
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China.
FAU - Li, Xixi
AU  - Li X
AD  - Northern Region Persistent Organic Pollution Control (NRPOP) Laboratory, Faculty 
      of Engineering and Applied Science, Memorial University, St. John's, NL A1B 3X5, 
      Canada.
FAU - Cai, Dongshu
AU  - Cai D
AD  - Institute of Information Engineering, CAS, Beijing 100093, China.
FAU - Zhao, Yuanyuan
AU  - Zhao Y
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China.
FAU - Li, Qing
AU  - Li Q
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China.
FAU - Wang, Jianjun
AU  - Wang J
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China.
FAU - Gu, Wenwen
AU  - Gu W
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China. Electronic address: gww0813@outlook.com.
FAU - Li, Yu
AU  - Li Y
AD  - College of Environmental Science and Engineering, North China Electric Power 
      University, Beijing 102206, China.
LA  - eng
PT  - Journal Article
DEP - 20220731
PL  - Netherlands
TA  - Ecotoxicol Environ Saf
JT  - Ecotoxicology and environmental safety
JID - 7805381
RN  - 0 (Fertilizers)
RN  - 0 (Soil)
RN  - 0 (Tea)
SB  - IM
MH  - Fertilizers/analysis
MH  - Humans
MH  - Molecular Docking Simulation
MH  - *Rhizosphere
MH  - *Soil/chemistry
MH  - Tea/chemistry
OTO - NOTNLM
OT  - Health risk regulation strategy
OT  - Molecular dynamics simulation
OT  - Persistent organic pollutants
OT  - Quantitative structure activity relationship
OT  - Soil rhizosphere microorganism
EDAT- 2022/08/03 06:00
MHDA- 2022/08/24 06:00
CRDT- 2022/08/02 18:23
PHST- 2022/05/01 00:00 [received]
PHST- 2022/07/04 00:00 [revised]
PHST- 2022/07/19 00:00 [accepted]
PHST- 2022/08/03 06:00 [pubmed]
PHST- 2022/08/24 06:00 [medline]
PHST- 2022/08/02 18:23 [entrez]
AID - S0147-6513(22)00750-3 [pii]
AID - 10.1016/j.ecoenv.2022.113910 [doi]
PST - ppublish
SO  - Ecotoxicol Environ Saf. 2022 Sep 1;242:113910. doi: 10.1016/j.ecoenv.2022.113910. 
      Epub 2022 Jul 31.