Grisoni, F. and Consonni, V. and Vighi, M. (2018) Detecting the bioaccumulation patterns of chemicals through data-driven approaches. Chemosphere, 208. pp. 273-284. ISSN 00456535
Full text not available from this repository.Abstract
This work investigates the bioaccumulation patterns of 168 organic chemicals, by comparing their bioconcentration factor (BCF), biomagnification factor (BMF) and octanol-water partitioning coefficient (KOW). It aims to gain insights on the relationships between dietary and non-dietary bioaccumulation, on the effectiveness of KOW and BCF to detect compounds that bioaccumulate through diet, as well as to detect the presence of structure-related accumulation patterns. A linear relationship between logBMF and logKOW was observed (logBMF = 1.14•logBMF – 6.17) up to logKOW ≈ 4, as well as a proportionality between logBMF and logBCF (logBMF = 0.97•logBCF – 4.07) 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, which allowed us to shed light on some structure-related patterns. Finally, the usage of KOW- and BCF-based thresholds to detect compounds that accumulate through diet lead to many false positives (42%-83% for KOW), and a moderate number of false negatives (up to 5% for both KOW and BCF). These results corroborate the need of using the experimental BMF for hazard assessment practices, as well as of developing of computational tools for BMF prediction.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science > QS Ecology |
| Depositing User: | Marco Vighi |
| Date Deposited: | 09 Apr 2018 16:06 |
| Last Modified: | 31 Aug 2018 07:37 |
| URI: | http://eprints.imdea-agua.org:13000/id/eprint/882 |
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