Aquatic Toxicity Calculation of Mixtures: A Chemical Activity Approach Incorporating a Bioavailability Reduction Concept

Abstract

A calculation estimating the effect concentration (EL/LL50) of a water-accommodated fraction (WAF) for mixture toxicity is proposed. The method is based on chemical activity where the activity of a molecule is its effective concentration taking into account intermolecular interactions. First, the thermodynamic influence of each constituent on the solubility of the others within the mixture (i.e. the concentration of each constituent in the "loading rate") is determined. Then, the non-bioavailable fraction is determined and removed to calculate the true concentration of each constituent exerting toxicity. Finally, the loading rate is adjusted until the sum of activities of the bioavailable fractions is equal to the fraction-weighted average of toxic activity of each constituent. This process is a mechanistic interpretation of experimental WAF tests. The methodology has been validated comparing toxic loading rates of 13 reliable experimental WAF studies on fish, daphnids, and algae. The predictions were all within a factor of 2 of the study outcomes and can be considered as accurate as the laboratory studies. This is in contrast to the standard additivity method which consistently overestimates the toxicity of these mixtures by at least a factor of 2 up to over an order of magnitude or even more.

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“…Thus far, the synergistic effects of nZnO and nTiO 2 have been hinted at in this study. However, the impact of binary PR-ENMs is not yet clear and more data still need to be generated on this aspect, although in silico approaches are beginning to provide insights for pristine-ENMs (P-ENMs) [150]. The currently reported aquatic toxicity effects of PR-ENMs discussed in this section are summarised in Table 3.…”

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