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• W1990048957 abstract "The SPARC software program aqueous pKa prediction module was validated against corresponding experimental acidity constants for chlorinated and brominated phenols and the limited experimental aqueous pKa data sets for monohydroxylated polychlorinated biphenyls (OH-PCBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs). pKa 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 pKa variation by up to six units is expected within each contaminant class, with pKa values ranging from about 4 to 11 dependent on the degree and pattern of halogenation. Increasing halogenation generally decreased the average pKa within each homolog group. Significant intrahomolog differences in pKa 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 degradation behaviors of these compounds are necessary, including greater consideration of analyte ionization effects during their extraction and analysis." @default.
• W1990048957 created "2016-06-24" @default.
• W1990048957 creator A5051836241 @default.
• W1990048957 creator A5056894201 @default.
• W1990048957 date "2010-08-12" @default.
• W1990048957 modified "2023-09-27" @default.
• W1990048957 title "pK_avalues of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs)" @default.
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• W1990048957 doi "https://doi.org/10.1080/10934529.2010.500885" @default.
• W1990048957 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20658412" @default.
• W1990048957 hasPublicationYear "2010" @default.
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