PMID- 34303982
OWN - NLM
STAT- MEDLINE
DCOM- 20210928
LR  - 20210928
IS  - 1879-1026 (Electronic)
IS  - 0048-9697 (Linking)
VI  - 797
DP  - 2021 Nov 25
TI  - Multi-criteria decision-making techniques associated with (Q)SAR risk assessment 
      for ranking surface water microcontaminants identified using LC-QTOF MS.
PG  - 149002
LID - S0048-9697(21)04074-2 [pii]
LID - 10.1016/j.scitotenv.2021.149002 [doi]
AB  - Contaminants of emerging concern (CECs) have been a focus of study for years, 
      with investigations revealing the contamination of different environmental 
      matrices (surface water, soil, air, and sediment) by diverse classes of 
      microcontaminants. Understanding the contamination profiles requires 
      identification and risk assessment of the microcontaminants. In the present work, 
      analysis was made of the presence of 3250 compounds in 27 samples from the 
      Conceicao River (Rio Grande do Sul State, Brazil), using an SPE-LC-QTOF MS 
      method. In total, 150 microcontaminants (confirmed and suspected) of different 
      classes, especially pesticides and pharmaceuticals, were identified by an initial 
      qualitative analysis. Subsequently, in silico predictions of eight endpoints, 
      using quantitative structure-activity relationship ((Q)SAR) models, were employed 
      to determine the risk of each previously screened microcontaminant. This large 
      amount of (Q)SAR data, frequently with conflicting information in relation to the 
      responses of the different endpoints, makes it difficult to define which 
      microcontaminants should be prioritized for analysis. Therefore, in order to rank 
      the identified microcontaminants by risk assessment, two multi-criteria 
      decision-making (MCDM) ranking techniques (ToxPi and TOPSIS), associated with a 
      weighting method, were performed to establish the order of priority for further 
      quantitative analysis of the most hazardous microcontaminants. The two rankings 
      were statistically similar, especially for the 20 highest priority 
      microcontaminants. Nonetheless, sensitivity tests carried out for the ToxPi and 
      TOPSIS outputs showed higher performance robustness of TOPSIS, compared to ToxPi. 
      This is the first time that such an approach (screening/(Q)SAR/MCDM methods) has 
      been performed in the context of microcontaminant environmental risk evaluation 
      and demonstrated to be an available strategy to help rank the most concern 
      microcontaminants identified in aqueous environment samples.
CI  - Copyright (c) 2021 Elsevier B.V. All rights reserved.
FAU - Wielens Becker, Raquel
AU  - Wielens Becker R
AD  - Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento 
      Goncalves, 9500, Porto Alegre, RS, Brazil.
FAU - Alves Jachstet, Leticia
AU  - Alves Jachstet L
AD  - Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento 
      Goncalves, 9500, Porto Alegre, RS, Brazil.
FAU - Dallegrave, Alexsandro
AU  - Dallegrave A
AD  - Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento 
      Goncalves, 9500, Porto Alegre, RS, Brazil.
FAU - Ruiz-Padillo, Alejandro
AU  - Ruiz-Padillo A
AD  - Mobility and Logistics Laboratory, Transportation Department, Federal University 
      of Santa Maria, Roraima Av., 1000, Santa Maria, RS, Brazil.
FAU - Zanella, Renato
AU  - Zanella R
AD  - Laboratorio de Analises de Residuos de Pesticidas (LARP) -Departamento de 
      Quimica, Universidade Federal de Santa Maria, Av. Roraima, 1000, Santa Maria, RS, 
      Brazil.
FAU - Sirtori, Carla
AU  - Sirtori C
AD  - Instituto de Quimica, Universidade Federal do Rio Grande do Sul, Av. Bento 
      Goncalves, 9500, Porto Alegre, RS, Brazil. Electronic address: 
      carla.sirtori@ufrgs.br.
LA  - eng
PT  - Journal Article
DEP - 20210713
PL  - Netherlands
TA  - Sci Total Environ
JT  - The Science of the total environment
JID - 0330500
RN  - 0 (Pesticides)
RN  - 0 (Water Pollutants, Chemical)
RN  - 059QF0KO0R (Water)
SB  - IM
MH  - *Pesticides/analysis
MH  - Risk Assessment
MH  - Rivers
MH  - Water
MH  - *Water Pollutants, Chemical/analysis/toxicity
OTO - NOTNLM
OT  - (Q)SAR
OT  - In silico predictions
OT  - Micropollutants screening
OT  - SMART
OT  - TOPSIS
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- 2021/07/26 06:00
MHDA- 2021/09/29 06:00
CRDT- 2021/07/25 20:37
PHST- 2021/04/12 00:00 [received]
PHST- 2021/07/07 00:00 [revised]
PHST- 2021/07/08 00:00 [accepted]
PHST- 2021/07/26 06:00 [pubmed]
PHST- 2021/09/29 06:00 [medline]
PHST- 2021/07/25 20:37 [entrez]
AID - S0048-9697(21)04074-2 [pii]
AID - 10.1016/j.scitotenv.2021.149002 [doi]
PST - ppublish
SO  - Sci Total Environ. 2021 Nov 25;797:149002. doi: 10.1016/j.scitotenv.2021.149002. 
      Epub 2021 Jul 13.