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Currently the bioaccumulation potential of organic chemicals is assessed in a first tier approach via their octanol-water partition coefficient. This approach has been developed for neutral chemicals and cannot work for ionizable and ionic chemicals because the latter have different sorption-mechanisms and -preferences. Thus, suitable screening tools for the bioconcentration potential of ionic and ionizable chemicals need to be developed because it cannot be expected that these chemicals are non-bioaccumulative per se. Here, we present such screening tools for monovalent ions and ionizable chemicals based on calibrated sorption models for membrane lipids, structural proteins and albumin. The molecular descriptors used for these models arise from quantum chemical calculations and are based on COSMO-RS theory. When we applied our screening tools to 1839 preselected chemicals from the REACH registration data base, we identified 187 chemicals as potentially bioconcentrating (still ignoring any kind of metabolism). Among these were carbon and sulphur based aromatic and aliphatic acids mostly with a rather high molecular surface area. We hope that this outcome will trigger further research on ion specific sorption mechanisms and lead to a re-evaluation of the bioconcentration potential of ionic chemicals.
This article was published in the following journal.
Name: Environmental science. Processes & impacts
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Solution titration in which the end point is read from the electrode-potential variations with the concentrations of potential determining ions. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The identification of selected parameters in newborn infants by various tests, examinations, or other procedures. Screening may be performed by clinical or laboratory measures. A screening test is designed to sort out healthy neonates (INFANT, NEWBORN) from those not well, but the screening test is not intended as a diagnostic device, rather instead as epidemiologic.
A class of ionotropic glutamate receptors characterized by affinity for N-methyl-D-aspartate. NMDA receptors have an allosteric binding site for glycine which must be occupied for the channel to open efficiently and a site within the channel itself to which magnesium ions bind in a voltage-dependent manner. The positive voltage dependence of channel conductance and the high permeability of the conducting channel to calcium ions (as well as to monovalent cations) are important in excitotoxicity and neuronal plasticity.
A subclass of ORGANIC ANION TRANSPORTERS whose transport of organic anions is driven either directly or indirectly by a gradient of sodium ions.
A subclass of ORGANIC ANION TRANSPORTERS that do not rely directly or indirectly upon sodium ion gradients for the transport of organic ions.