pK(a) values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs)

Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering
Sierra Rayne, Kaya Forest

Abstract

The SPARC software program aqueous pK(a) prediction module was validated against corresponding experimental acidity constants for chlorinated and brominated phenols and the limited experimental aqueous pK(a) data sets for monohydroxylated polychlorinated biphenyls (OH-PCBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs). pK(a) values were then estimated for all 837 monohydroxylated mono- through nona-halogenated congeners in each of the OH-PCB, OH-PCDE, and OH-PBDE classes, as well as for the monohydroxylated polybrominated biphenyls (OH-PBBs), giving a total of 3348 compounds. Large intrahomolog pK(a) variation by up to six units is expected within each contaminant class, with pK(a) values ranging from about 4 to 11 dependent on the degree and pattern of halogenation. Increasing halogenation generally decreased the average pK(a) within each homolog group. Significant intrahomolog differences in pK(a) values exist between OH-PCB, OH-PBB, OH-PCDE, and OH-PBDE congeners, including large acidity constant variation between isomers with equivalent halogenation patterns but varying location of the hydroxy moiety. Congener specific pH dependent investigations into the partitioning and degrad...Continue Reading

References

May 3, 1972·Journal of Chromatography·C Rappe, C A Nilsson
Nov 14, 2001·Archives of Environmental Contamination and Toxicology·L HovanderE Klasson Wehler
Oct 16, 2002·Journal of Chemical Information and Computer Sciences·Igor V Tetko, Vsevolod Yu Tanchuk
Oct 22, 2002·Chemical Research in Toxicology·Nilufer TampalLarry W Robertson
Jul 28, 2004·Xenobiotica; the Fate of Foreign Compounds in Biological Systems·T MalmbergE Klasson Wehler
Oct 29, 2004·Journal of Medicinal Chemistry·Igor V Tetko, Gennadiy I Poda
Dec 17, 2004·Toxicological Sciences : an Official Journal of the Society of Toxicology·Sundaram ArulmozhirajaMasatoshi Morita
Oct 19, 2005·Journal of Computer-aided Molecular Design·Igor V TetkoVolodymyr V Prokopenko
Nov 1, 2005·Drug Discovery Today·Igor V Tetko
Nov 9, 2007·Journal of Computer-aided Molecular Design·S H HilalL A Carreira
Feb 5, 2008·Journal of Environmental Monitoring : JEM·Hidetoshi KuramochiShin-ichi Sakai
Jun 21, 2008·Chemosphere·Melanie Kah, Colin D Brown
Jul 11, 2008·Environmental Toxicology and Chemistry·Hidetoshi KuramochiShin-ichi Sakai
Oct 23, 2008·Environmental Science & Technology·Barry C KellyFrank A P C Gobas
Feb 3, 2009·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Sierra RayneKen J Friesen
Mar 13, 2009·Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes·S ParamasivamLeandra B Jones
Oct 24, 2009·Environmental Science & Technology·Yi WanJohn P Giesy
Feb 26, 2010·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Sierra Rayne, Kaya Forest

❮ Previous
Next ❯

Citations

Jan 30, 2015·Critical Reviews in Toxicology·Fabian A GrimmLarry W Robertson
Jun 29, 2017·Environmental Science & Technology·Rachel F MarekKeri C Hornbuckle
Apr 30, 2019·Environmental Science. Processes & Impacts·Terry F BidlemanMats Tysklind
Feb 11, 2012·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Agata J Wilczyńska-PiliszekJerzy Falandysz
Feb 11, 2012·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Sławomir PiliszekJerzy Falandysz
Jan 17, 2012·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Agata J Wilczyńska-PiliszekJerzy Falandysz
Dec 20, 2011·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Sławomir PiliszekJerzy Falandysz
May 3, 2013·Environmental Science and Pollution Research International·Rouzbeh Tehrani, Benoit Van Aken
Mar 21, 2012·Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes·Sławomir PiliszekJerzy Falandysz
May 12, 2016·World Journal of Hepatology·Venerando RapisardaGaetano Bertino
May 9, 2012·Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes·Agata J Wilczyńska-PiliszekJerzy Falandysz
Jan 19, 2012·Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes·Agata J Wilczyńska-PiliszekJerzy Falandysz
Dec 22, 2016·Molecular Medicine Reports·Caterina LeddaVenerando Rapisarda
Jul 31, 2019·Environmental Science and Pollution Research International·Panithi SaktrakulklaKeri C Hornbuckle
Mar 16, 2012·Journal of Environmental Science and Health. Part A, Toxic/hazardous Substances & Environmental Engineering·Kun XieJun Sheng Qi
Apr 13, 2012·Journal of Environmental Science and Health. Part. B, Pesticides, Food Contaminants, and Agricultural Wastes·Agata J Wilczyńska-PiliszekJerzy Falandysz

❮ 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.