PMID- 28647269
OWN - NLM
STAT- MEDLINE
DCOM- 20170714
LR  - 20170714
IS  - 1001-0742 (Print)
IS  - 1001-0742 (Linking)
VI  - 57
DP  - 2017 Jul
TI  - Quantum chemical investigation on photodegradation mechanisms of 
      sulfamethoxypyridazine with dissolved inorganic matter and hydroxyl radical.
PG  - 85-92
LID - S1001-0742(16)31497-8 [pii]
LID - 10.1016/j.jes.2016.09.023 [doi]
AB  - Sulfamethoxypyridazine (SMP) is one of the commonly used sulfonamide antibiotics 
      (SAs). SAs are mainly studied to undergo triplet-sensitized photodegradation in 
      water under natural sunlight with other coexisting aquatic environmental organic 
      pollutants. In this work, SMP was selected as a representative of SAs. We studied 
      the mechanisms of triplet-sensitized photodegradation of SMP and the influence of 
      selected dissolved inorganic matter, i.e., anions (Br(-), Cl(-), and NO(3)(-)) 
      and cations ions (Ca(2+), Mg(2+), and Zn(2+)) on SMP photodegradation mechanism 
      by quantum chemical methods. In addition, the degradation mechanisms of SMP by 
      hydroxyl radical (OH) were also investigated. The creation of SO(2) extrusion 
      product was accessed with two different energy pathways (pathway-1 and pathway-2) 
      by following two steps (step-I and step-II) in the triplet-sensitized 
      photodegradation of SMP. Due to low activation energy, the pathway-1 was 
      considered as the main pathway to obtain SO(2) extrusion product. Step-II of 
      pathway-1 was measured to be the rate-limiting step (RLS) of SMP photodegradation 
      mechanism and the effect of the selected anions and cations was estimated for 
      this step. All selected anions and cations promoted photodegradation of SMP by 
      dropping the activation energy of pathway-1. The estimated low activation 
      energies of different degradation pathways of SMP with OH radical indicate that 
      OH radical is a very powerful oxidizing agent for SMP degradation via attack 
      through benzene derivative and pyridazine derivative ring.
CI  - Copyright (c) 2016. Published by Elsevier B.V.
FAU - Shah, Shaheen
AU  - Shah S
AD  - State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 
      116024, China; Department of Chemistry, Karakorum International University, 
      Gilgit-Baltistan 15100, Pakistan.
FAU - Hao, Ce
AU  - Hao C
AD  - State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 
      116024, China. Electronic address: haoce@dlut.edu.cn.
LA  - eng
PT  - Journal Article
DEP - 20161216
PL  - Netherlands
TA  - J Environ Sci (China)
JT  - Journal of environmental sciences (China)
JID - 100967627
RN  - 0 (Water Pollutants, Chemical)
RN  - 3352-57-6 (Hydroxyl Radical)
RN  - T034E4NS2Z (Sulfamethoxypyridazine)
SB  - IM
MH  - Hydroxyl Radical
MH  - *Models, Chemical
MH  - *Photolysis
MH  - Sulfamethoxypyridazine/*chemistry
MH  - Water Pollutants, Chemical/*chemistry
OTO - NOTNLM
OT  - DFT
OT  - Dissolved inorganic matter
OT  - Hydroxyl radical
OT  - Photodegradation mechanism
OT  - Sulfamethoxypyridazine
EDAT- 2017/06/26 06:00
MHDA- 2017/07/15 06:00
CRDT- 2017/06/26 06:00
PHST- 2016/06/18 00:00 [received]
PHST- 2016/08/16 00:00 [revised]
PHST- 2016/09/20 00:00 [accepted]
PHST- 2017/06/26 06:00 [entrez]
PHST- 2017/06/26 06:00 [pubmed]
PHST- 2017/07/15 06:00 [medline]
AID - S1001-0742(16)31497-8 [pii]
AID - 10.1016/j.jes.2016.09.023 [doi]
PST - ppublish
SO  - J Environ Sci (China). 2017 Jul;57:85-92. doi: 10.1016/j.jes.2016.09.023. Epub 
      2016 Dec 16.