PMID- 24463030
OWN - NLM
STAT- MEDLINE
DCOM- 20140919
LR  - 20171116
IS  - 1879-1026 (Electronic)
IS  - 0048-9697 (Linking)
VI  - 476-477
DP  - 2014 Apr 1
TI  - How soil organic matter composition controls hexachlorobenzene-soil-interactions: 
      adsorption isotherms and quantum chemical modeling.
PG  - 98-106
LID - S0048-9697(13)01579-9 [pii]
LID - 10.1016/j.scitotenv.2013.12.096 [doi]
AB  - Hazardous persistent organic pollutants (POPs) interact in soil with the soil 
      organic matter (SOM) but this interaction is insufficiently understood at the 
      molecular level. We investigated the adsorption of hexachlorobenzene (HCB) on 
      soil samples with systematically modified SOM. These samples included the 
      original soil, the soil modified by adding a hot water extract (HWE) fraction 
      (soil+3 HWE and soil+6 HWE), and the pyrolyzed soil. The SOM contents increased 
      in the order pyrolyzed soil<original soil<soil+3 HWE<soil+6 HWE. For the latter 
      three samples this order was also valid for the HCB adsorption. The pyrolyzed 
      soil adsorbed more HCB than the other samples at low initial concentrations, but 
      at higher concentrations the HCB adsorption became weaker than in the samples 
      with HWE addition. This adsorption combined with the differences in the chemical 
      composition between the soil samples suggested that alkylated aromatic, phenol, 
      and lignin monomer compounds contributed most to the HCB adsorption. To obtain a 
      molecular level understanding, a test set has been developed on the basis of 
      elemental analysis which comprises 32 representative soil constituents. The 
      calculated binding energy for HCB with each representative system shows that HCB 
      binds to SOM stronger than to soil minerals. For SOM, HCB binds to alkylated 
      aromatic, phenols, lignin monomers, and hydrophobic aliphatic compounds stronger 
      than to polar aliphatic compounds confirming the above adsorption isotherms. 
      Moreover, quantitative structure-activity relationship (QSAR) of the binding 
      energy with independent physical properties of the test set systems for the first 
      time indicated that the polarizability, the partial charge on the carbon atoms, 
      and the molar volume are the most important properties controlling HCB-SOM 
      interactions.
CI  - Copyright (c) 2013 Elsevier B.V. All rights reserved.
FAU - Ahmed, Ashour A
AU  - Ahmed AA
AD  - University of Rostock, Institute of Physics, D-18051 Rostock, Germany; University 
      of Cairo, Faculty of Science, Department of Chemistry, 12613 Giza, Egypt; 
      University of Rostock, Interdisciplinary Faculty, Department of Life, Light and 
      Matter, D-18051 Rostock, Germany. Electronic address: 
      ashour.ahmed@uni-rostock.de.
FAU - Kuhn, Oliver
AU  - Kuhn O
AD  - University of Rostock, Institute of Physics, D-18051 Rostock, Germany; University 
      of Rostock, Interdisciplinary Faculty, Department of Life, Light and Matter, 
      D-18051 Rostock, Germany. Electronic address: oliver.kuehn@uni-rostock.de.
FAU - Aziz, Saadullah G
AU  - Aziz SG
AD  - King Abdulaziz University, Faculty of Science, Chemistry Department, Jeddah 
      21589, Saudi Arabia. Electronic address: saziz@kau.edu.sa.
FAU - Hilal, Rifaat H
AU  - Hilal RH
AD  - University of Cairo, Faculty of Science, Department of Chemistry, 12613 Giza, 
      Egypt; King Abdulaziz University, Faculty of Science, Chemistry Department, 
      Jeddah 21589, Saudi Arabia. Electronic address: rhilal@kau.edu.sa.
FAU - Leinweber, Peter
AU  - Leinweber P
AD  - University of Rostock, Soil Science, D-18051 Rostock, Germany; University of 
      Rostock, Interdisciplinary Faculty, Department of Life, Light and Matter, D-18051 
      Rostock, Germany. Electronic address: peter.leinweber@uni-rostock.de.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20140122
PL  - Netherlands
TA  - Sci Total Environ
JT  - The Science of the total environment
JID - 0330500
RN  - 0 (Soil)
RN  - 0 (Soil Pollutants)
RN  - 4Z87H0LKUY (Hexachlorobenzene)
SB  - IM
MH  - Adsorption
MH  - Hexachlorobenzene/*chemistry
MH  - *Models, Chemical
MH  - Quantitative Structure-Activity Relationship
MH  - Soil/*chemistry
MH  - Soil Pollutants/*chemistry
OTO - NOTNLM
OT  - Hexachlorobenzene adsorption
OT  - Persistent organic pollutants
OT  - QSAR
OT  - Quantum chemical calculations
OT  - SOM modeling
OT  - Soil organic matter (SOM)
EDAT- 2014/01/28 06:00
MHDA- 2014/09/23 06:00
CRDT- 2014/01/28 06:00
PHST- 2013/10/22 00:00 [received]
PHST- 2013/12/19 00:00 [revised]
PHST- 2013/12/19 00:00 [accepted]
PHST- 2014/01/28 06:00 [entrez]
PHST- 2014/01/28 06:00 [pubmed]
PHST- 2014/09/23 06:00 [medline]
AID - S0048-9697(13)01579-9 [pii]
AID - 10.1016/j.scitotenv.2013.12.096 [doi]
PST - ppublish
SO  - Sci Total Environ. 2014 Apr 1;476-477:98-106. doi: 
      10.1016/j.scitotenv.2013.12.096. Epub 2014 Jan 22.