Detecting the bioaccumulation patterns of chemicals through data-driven approaches

Abstract

This work investigates the bioaccumulation patterns of 168 organic chemicals in fish, by comparing their bioconcentration factor (BCF), biomagnification factor (BMF) and octanol-water partitioning coefficient (K_OW). It aims to gain insights on the relationships between dietary and non-dietary bioaccumulation in aquatic environment, on the effectiveness of K_OW and BCF to detect compounds that bioaccumulate through diet, as well as to detect the presence of structure-related bioaccumulation patterns. A linear relationship between logBMF and logK_OW was observed (logBMF = 1.14·logBCF - 6.20) up to logK_OW ≈ 4, as well as between logBMF and logBCF (logBMF = 0.96·logBCF - 4.06) up to a logBCF ≈ 5. 10% of compounds do not satisfy the linear BCF-BMF relationship. The deviations from such linear relationships were further investigated with the aid of a self-organizing map and canonical correlation analysis, which allowed us to shed light on some structure-related patterns. Finally, the usage of K_OW- and BCF-based thresholds to detect compounds that accumulate through diet led to many false positives (47%-91% for K_OW), and a moderate number of false negatives (up to 5% for BCF). These results corroborate the need of using the experimental BMF for hazard assessment practices, as well as of developing computational tools for BMF prediction.

Keywords: Bioaccumulation; Bioconcentration; Canonical correlation analysis; Machine-learning; Self-organizing map.