Screening tools for the bioconcentration potential of monovalent organic ions in fish

Abstract

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.