Assessing bioaccumulation of polybrominated diphenyl ethers for aquatic species by QSAR modeling.
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.
Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, University of Milano-Bicocca, P.zza della Scienza 1, 20126 Milano, Italy.
Kamel
K
Mansouri
Viviana
V
Consonni
Mojca Kos
MK
Durjava
Boris
B
Kolar
Tomas
T
Öberg
Roberto
R
Todeschini
D000818:Animals; D059001:Aquatic Organisms / Q000378:metabolism*; D004781:Environmental Exposure; D004784:Environmental Monitoring / Q000379:methods*; D004785:Environmental Pollutants / Q000378:metabolism*; D005411:Flame Retardants / Q000378:metabolism*; D055768:Halogenated Diphenyl Ethers / Q000378:metabolism*; D007448:Invertebrates / Q000378:metabolism; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D014714:Vertebrates / Q000378:metabolism
D004785:Environmental Pollutants; D005411:Flame Retardants; D055768:Halogenated Diphenyl Ethers