Designing quantitative structure activity relationships (QSAR) to predict specific toxic endpoints for polybrominated diphenyl ethers (PBDE) in mammalian cell culture systems.

Polybrominated diphenyl ethers (PBDEs) are becoming increasingly known as effective flame retardants and have vast industrial application in products like plastics, building materials, and textiles. They are found to be structurally similar to thyroid hormones that are responsible for regulating metabolism in the body. Structural similarity with the hormones poses a threat to human health because once in the system, the PBDEs may change thyroid hormone transport and metabolism. This study is aimed at designing QSAR models for predicting toxic endpoints for PBDEs in mammalian cells. QSAR modeling uses the known chemicals’ activity, which serve as surrogates to study unknown chemicals belonging to the same family. This research is a threefold process including running in-vitro bioassays to collect data on the toxic endpoints, modeling the evaluated endpoints using QSARs and validating the models using compounds of interest from the same family (PBDEs).