PMID- 22704975
OWN - NLM
STAT- MEDLINE
DCOM- 20121128
LR  - 20191210
IS  - 1879-1298 (Electronic)
IS  - 0045-6535 (Linking)
VI  - 89
IP  - 4
DP  - 2012 Oct
TI  - Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species 
      by QSAR modeling.
PG  - 433-44
LID - 10.1016/j.chemosphere.2012.05.081 [doi]
AB  - Polybrominated diphenyl ethers (PBDEs) are used as flame retardants in textiles, 
      foams and plastics. Highly bioaccumulative with toxic effects including 
      developmental neurotoxicity estrogen and thyroid hormones disruption, they are 
      considered as persistent organic pollutants (POPs) and have been found in human 
      tissues, wildlife and biota worldwide. But only some of them are banned from EU 
      market. For the environmental fate studies of these compounds the 
      bioconcentration factor (BCF) is one of the most important endpoints to start 
      with. We applied quantitative structure-activity relationships techniques to 
      overcome the limited experimental data and avoid more animal testing. The aim of 
      this work was to assess the bioaccumulation of PBDEs by means of QSAR. First, a 
      BCF dataset of specifically conducted experiments was modeled. Then the study was 
      extended by predicting the bioaccumulation and biomagnification factors using 
      some experimental values from the literature. Molecular descriptors were 
      calculated using DRAGON 6. The most relevant ones were selected and resulting 
      models were compared paying attention to the applicability domain.
CI  - Copyright (c) 2012 Elsevier Ltd. All rights reserved.
FAU - Mansouri, Kamel
AU  - Mansouri K
AD  - Milano Chemometrics and QSAR Research Group, Department of Environmental 
      Sciences, University of Milano-Bicocca, P.zza della Scienza 1, 20126 Milano, 
      Italy.
FAU - Consonni, Viviana
AU  - Consonni V
FAU - Durjava, Mojca Kos
AU  - Durjava MK
FAU - Kolar, Boris
AU  - Kolar B
FAU - Oberg, Tomas
AU  - Oberg T
FAU - Todeschini, Roberto
AU  - Todeschini R
LA  - eng
PT  - Evaluation Study
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120616
PL  - England
TA  - Chemosphere
JT  - Chemosphere
JID - 0320657
RN  - 0 (Environmental Pollutants)
RN  - 0 (Flame Retardants)
RN  - 0 (Halogenated Diphenyl Ethers)
SB  - IM
MH  - Animals
MH  - Aquatic Organisms/*metabolism
MH  - *Environmental Exposure
MH  - Environmental Monitoring/*methods
MH  - Environmental Pollutants/*metabolism
MH  - Flame Retardants/*metabolism
MH  - Halogenated Diphenyl Ethers/*metabolism
MH  - Invertebrates/metabolism
MH  - Models, Biological
MH  - *Quantitative Structure-Activity Relationship
MH  - Vertebrates/metabolism
EDAT- 2012/06/19 06:00
MHDA- 2012/12/10 06:00
CRDT- 2012/06/19 06:00
PHST- 2012/02/10 00:00 [received]
PHST- 2012/04/13 00:00 [revised]
PHST- 2012/05/19 00:00 [accepted]
PHST- 2012/06/19 06:00 [entrez]
PHST- 2012/06/19 06:00 [pubmed]
PHST- 2012/12/10 06:00 [medline]
AID - S0045-6535(12)00702-3 [pii]
AID - 10.1016/j.chemosphere.2012.05.081 [doi]
PST - ppublish
SO  - Chemosphere. 2012 Oct;89(4):433-44. doi: 10.1016/j.chemosphere.2012.05.081. Epub 
      2012 Jun 16.