Modification of PBDEs (BDE-15, BDE-47, BDE-85 and BDE-126) biological toxicity, bio-concentration, persistence and atmospheric long-range transport potential based on the pharmacophore modeling assistant with the full factor experimental design

Journal of Hazardous Materials
Long Jiang, Yu Li

Abstract

In this study, the properties of AhR binding affinity, bio-concentration factor, half-life and vapor pressure were selected as the typical indicators of biological toxicity, bio-concentration, persistence and atmospheric long-range transport potential for polybrominated diphenyl ethers (PBDEs), respectively. A three-dimensional pharmacophore modeling assistant with a full factor experimental design for each property was used to reveal the significant pharmacophore features and the substituent effects to obtain reasonable modified schemes for the selected target PBDEs. Finally, the performances of the persistent organic pollutant (POP) properties, the synthesis feasibility and the fire resistance of the modified compounds were evaluated. The most influential pharmacophore feature for all POP properties was the hydrophobic group, especially the vinyl and propyl groups. Modified compounds with two additional hydrophobic groups exhibited a better regulatory performance. The average reduction in the proportions of the four POP properties for the modified compounds (except for 3-phenyl-BDE-15) was 70.60%, 52.44%, 47.04% and 70.88%. In addition, the energy and the C-Br bond dissociation enthalpy of the four typical PBDEs were higher t...Continue Reading

References

Oct 16, 1999·Chemosphere·X S MiaoX B Xu
Jun 3, 2000·Annual Review of Pharmacology and Toxicology·Y Z GuC A Bradfield
Sep 6, 2002·Chemico-biological Interactions·Michael S DenisonLaura Bonati
Apr 14, 2004·Current Pharmaceutical Design·Tingjun Hou, Xiaojie Xu
Jul 1, 2004·Environmental Science & Technology·Johan ErikssonAke Bergman
Oct 16, 2008·Environmental Science & Technology·Heather M StapletonThomas F Webster
Jan 6, 2009·Journal of Chemical Information and Modeling·Ravi Shashi NayanaRavikumar Muttineni
Apr 2, 2011·Journal of Hazardous Materials·Simona KovarichPaola Gramatica
Jun 11, 2011·Journal of Hazardous Materials·Hong-Sheng WangMing-Hung Wong
May 23, 2012·Aquatic Toxicology·Xiaojuan ChenDongren Yang
Sep 19, 2012·Chemosphere·Roxana SühringRalf Ebinghaus
Nov 15, 2012·Chemosphere·Sumin NaYunje Kim
Apr 1, 2014·Environmental Science & Technology·Maya L Wei-HaasYu-Ping Chin
Jun 3, 2014·Environmental Science & Technology·Evan M ChuaBradley O Clarke
Nov 8, 2014·Environmental Science & Technology·Krzysztof OkonskiJana Klánová
Jan 27, 2015·The Science of the Total Environment·D DrageS Harrad

❮ Previous
Next ❯

Citations

Oct 4, 2016·The Science of the Total Environment·Jonghyun ChoiJong-Guk Kim
May 10, 2020·International Journal of Environmental Research and Public Health·Xixi LiBing Chen
Jun 30, 2019·Environmental Science and Pollution Research International·Wenwen GuYu Li
May 5, 2017·Environmental Science and Pollution Research International·Xiaolei WangYu Li

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.