John Wiley & Sons, Ltd.

Estimation of the bioaccumulation potential of a non‐chlorinated bisphenol and an ionogenic xanthene dye to Eisenia andrei in field‐collected soils, in conjunction with predictive In silico profiling

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In silico based model predictions, originating from structural and mechanistic (e.g., transport, bioavailability, reactivity and binding potential) profiling, were compared against laboratory‐derived data to estimate the bioaccumulation potential in earthworms of two organic substances (one neutral, one ionogenic) known to primarily partition to soil. Two compounds representative of specific classes of chemicals were evaluated: a non‐chlorinated bisphenol containing an –OH group (4,4'‐methylenebis(2,6‐di‐tert‐butylphenol (Binox)), and an ionogenic xanthene dye (2',4',5',7'‐tetrabromo‐4,5,6,7‐tetrachloro‐3',6'‐dihydroxy‐, disodium salt (Phloxine B)). Soil bioaccumulation studies were conducted using Eisenia andrei and two field‐collected soils (a clay loam and a sandy soil). In general, the in silico structural and mechanistic profiling was consistent with the observed soil bioaccumulation tests. Binox did not bioaccumulate to a significant extent in E. andrei in either soil type; however, Phloxine B not only accumulated within tissue, but was not depurated from the earthworms during the course of the elimination phase. Structural and mechanistic profiling demonstrated the binding and reactivity potential of Phloxine B; this would not be accounted for using traditional bioaccumulation metrics, which are founded on passive‐based diffusion mechanisms. This illustrates the importance of profiling for reactive ionogenic substances; even limited bioavailability combined with reactivity can result in exposures to a hazardous substance not predictable by traditional in silico modeling methods. Environ Toxicol Chem © 2013 SETAC

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