AI Article Synopsis
- Polybrominated diphenyl ethers (PBDEs) are common flame retardants linked to potential human health risks due to their structural similarities to harmful chemicals.
- The study investigates the reactivity of brominated diphenyl ethers (BDEs) using electronic structure calculations to understand their behavior in different types of chemical reactions.
- It develops predictive models for BDE properties, aiding in the analysis of their environmental impact and biological activity based on calculated electronic parameters.
Article Abstract
Polybrominated diphenyl ethers (PBDEs) are widely used as flame retardants and are increasingly turning up in the environment. Their structural similarities to polychlorinated biphenyls and thyroid hormones suggest they may be a risk to human health. The present study examines the reactivity of brominated diphenyl ethers (BDEs) on the basis of the electronic structures as calculated by semiempirical AM1 self-consistent field molecular orbital (SCF-MO) method. Frontier orbital energies were used to elucidate the reactivity of BDEs in electrophilic, nucleophilic and photolytic reactions. From an examination of the frontier electron densities, the regioselectivity, or orientation, of metabolic reactions of BDEs was predicted. Furthermore, satisfactory quantitative structure-activity (property) relationship (QSAR and QSPR) models were derived to calculate gas chromatographic and ultraviolet spectral properties and luciferase induction activities from the AM1-computed electronic parameters.
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| http://dx.doi.org/10.1016/j.chemosphere.2004.11.029 | DOI Listing |
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