PMID- 37182512
OWN - NLM
STAT- MEDLINE
DCOM- 20230522
LR  - 20230522
IS  - 1873-3778 (Electronic)
IS  - 0021-9673 (Linking)
VI  - 1700
DP  - 2023 Jul 5
TI  - Recalibrating polyparameter linear free energy relationships and reanalyzing 
      mechanisms for partition of nonionic organic compounds to low-density 
      polyethylene passive sampler.
PG  - 464039
LID - S0021-9673(23)00265-0 [pii]
LID - 10.1016/j.chroma.2023.464039 [doi]
AB  - Equilibrium passive sampling techniques based on the low-density polyethylene 
      (LDPE) film are increasingly used for determining the concentration of 
      contaminants in water and air. Reliable models capable of predicting LDPE-water 
      and LDPE-air partition coefficients (K(i)(LDPEw) and K(i)(LDPEa)) would be very 
      useful. In previous studies, polyparameter linear free energy relationships 
      (PP-LFERs) based on Abraham's solute descriptors were calibrated for LDPE-water 
      and LDPE-air systems. Unfortunately, a portion of unreliable partition 
      coefficients and solute descriptors were included in the calibration sets of 
      these previous studies, leading to unexpected system parameters and predictive 
      performance in the regression results. In this study, more reliable PP-LFERs were 
      recalibrated for LDPE-water and LDPE-air systems (20‒25  degrees C) using carefully 
      collected reliable partition coefficients and solute descriptors of various polar 
      and nonpolar compounds (over one hundred and with low redundancy) from the 
      literature, as well as the robust regression method. The PP-LFERs performed well 
      with root-mean-square errors of 0.15-0.25 log units and successfully predicted 
      K(i)(LDPEw) and K(i)(LDPEa) values spanning over 10 orders of magnitude for 
      compounds with reliable descriptors. The partitioning mechanisms of compounds to 
      LDPE were also reanalyzed and compared in detail with n-alkanes (C(6)-C(16)). 
      Generally, LDPE is more prone to form dispersion interactions with solutes than 
      n-alkanes, while it is more difficult to form cavities in LDPE. In addition, the 
      crystallinity of LDPE is not the sole reason for the distinct constant terms 
      presenting in PP-LFERs for LDPE-water and n-hexadecane-water systems.
CI  - Copyright (c) 2023 Elsevier B.V. All rights reserved.
FAU - Liu, Zheming
AU  - Liu Z
AD  - Department of Municipal Engineering, School of Civil Engineering, Southeast 
      University, Nanjing 210096, Jiangsu, China.
FAU - Sun, Xiangfei
AU  - Sun X
AD  - Guangdong Key Laboratory of Environmental Pollution and Health, School of 
      Environment, Jinan University, Guangzhou 511443, China.
FAU - Xu, Yan
AU  - Xu Y
AD  - Department of Municipal Engineering, School of Civil Engineering, Southeast 
      University, Nanjing 210096, Jiangsu, China. Electronic address: 
      xuxucalmm@seu.edu.cn.
LA  - eng
PT  - Journal Article
DEP - 20230504
PL  - Netherlands
TA  - J Chromatogr A
JT  - Journal of chromatography. A
JID - 9318488
RN  - 9002-88-4 (Polyethylene)
RN  - 0 (Organic Chemicals)
RN  - 059QF0KO0R (Water)
SB  - IM
MH  - *Polyethylene
MH  - *Organic Chemicals
MH  - Water
MH  - Calibration
OTO - NOTNLM
OT  - Cavity formation
OT  - Intermolecular interaction
OT  - Linear solvation free energy relationship
OT  - Microplastics
OT  - Partition coefficient estimation
COIS- Declaration of Competing Interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2023/05/15 00:42
MHDA- 2023/05/22 06:42
CRDT- 2023/05/14 18:10
PHST- 2023/02/28 00:00 [received]
PHST- 2023/04/25 00:00 [revised]
PHST- 2023/04/27 00:00 [accepted]
PHST- 2023/05/22 06:42 [medline]
PHST- 2023/05/15 00:42 [pubmed]
PHST- 2023/05/14 18:10 [entrez]
AID - S0021-9673(23)00265-0 [pii]
AID - 10.1016/j.chroma.2023.464039 [doi]
PST - ppublish
SO  - J Chromatogr A. 2023 Jul 5;1700:464039. doi: 10.1016/j.chroma.2023.464039. Epub 
      2023 May 4.