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Methods for estimating the bioconcentration factor of ionizable organic chemicals
Environmental Toxicology and Chemistry, 2009Abstract The bioaccumulation potential is an important criterion in risk assessment of chemicals. Several regressions between bioconcentration factor (BCF) in fish and octanol-water partition coefficient (KOW) have been developed for neutral organic compounds, but very few approaches address the BCF of ionizable compounds.
Wenjing, Fu +2 more
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QSPR modeling bioconcentration factor (BCF) by balance of correlations
European Journal of Medicinal Chemistry, 2009In many cases, quantitative structure-property/activity relationships (QSPRs/QSARs) are built according to the following scheme: (1) a split of the chemicals into a training and test sets; (2) selection of a model satisfactory for the training set; (3) validation of the model with the test set.
A A, Toropov +2 more
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Bioconcentration Factor Hydrophobicity Cutoff: An Artificial Phenomenon Reconstructed
Environmental Science & Technology, 2007The debate on whether highly hydrophobic organic chemicals (with log Kow > 5-6) bioconcentrate less than may be expected from their hydrophobicity is still not settled. The often-observed hydrophobicity "cutoff" might either be explained by artifacts occurring during bioconcentration factor (BCF) measurements or by a true mechanism, i.e., reduced ...
Jonker, M.T.O., van der Heijden, S.A.
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Prediction of the Bioconcentration Factor of Organic Compounds in Fish
CLEAN – Soil, Air, Water, 2009AbstractQuantitative structure‐activity relationship (QSAR) models for bioconcentration factor (BCF) prediction applicable to 131 organic compounds of different chemical structures were prepared. The study showed that the best QSAR model, pBCF = 0.00250227 MW – 0.0723952 ET – 0.21352 εHOMO – 0.892481 eLUMO – 2.58291, was made from four quantum chemical
Vishnu Kumar Sahu, Rajesh Kumar Singh
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The usefulness of the bioconcentration factor as a tool for priority setting in chemicals control [PDF]
Toxicology Letters, 2007 The implementation of the REACH system will lead to the creation of a single, uniform legislation for industrial chemicals in Europe. An important aim of this legislation is to generate toxicity data for previously untested chemicals. Testing tens of thousands of chemicals can however not be done in one step, and criteria for priority setting is ...
Anna, Nordberg, Christina, Rudén
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Bioconcentration of Inorganic and Methyl Mercury by Algae Revealed Using Dual-Mass Single-Cell ICP-MS with Double Isotope Tracers. [PDF]
Environmental Science and TechnologyAlgae are an entry point for mercury (Hg) into the food web. Bioconcentration of Hg by algae is crucial for its biogeochemical cycling and environmental risk.
Xiangwei Tian +12 more
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Shortened in Vivo Bioconcentration Factor Testing in Cyprinus Carpio [PDF]
, 2013 Bioconcentration factor testing serves as the most valuable surrogate for the assessment of bioaccumulation. The assessment of potentially harmful chemicals is crucial to not only the health of aquatic environments, but to humans as well. Chemicals that possess the ability to persist in the environment or that have the potential to bioaccumulate, pose ...
Cantu, Mark
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A new bioconcentration factor model based on SMILES and indices of presence of atoms. [PDF]
European journal of medicinal chemistry, 2010 Indices of the presence of atoms (IPA) encode the presence or absence of atoms, such as nitrogen, oxygen, sulphur, phosphorus, fluorine, chlorine, and bromine in a molecule.
A. Toropova +5 more
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Comment on “Bioconcentration Factor Hydrophobicity Cutoff: An Artificial Phenomenon Reconstructed” [PDF]
Environmental Science & Technology, 2008 Ze-Yu, Yang, Eddy Y, Zeng
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ESTIMATING AND TESTING BIOCONCENTRATION FACTORS
Environmental Toxicology and Chemistry, 2000Abstract Bioconcentration factors (BCFs) are commonly calculated to represent the equilibrium concentration of a substance in an organism relative to environmental concentrations of the same substance. The BCF is derived from parameters estimated in uptake and elimination experiments and is presented as a single value without error ...
A John Bailer +2 more
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