The potential threat that commercial chemicals with unintended biological activity can pose to our society and the environment has become increasingly clear in recent years. Disruption of hormonal balance by phthalates in plastics and severe neurotoxicity caused by N,N-Diethyl-m-toluamide (DEET) in insect repellents are just two of the numerous examples of industrial chemicals leading to harmful, unintended biological and environmental effects. With the growing number of new chemicals being introduced into the market each year it is not economically or ethically reasonable to expect that each can undergo systematic toxicological testing for every endpoint of potential interest.
One of the principles of green chemistry specifically addresses the need to intentionally design functional chemicals with minimal biological activity. This approach goes beyond risk management strategies, and affords concurrent economic and environmental gains.
Predicting Properties and Biological Activity from NMR Spectra: ToxSpec©
Chemists carry out spectroscopic characterization of synthetic intermediates and products routinely. Prediction of physicochemical properties or biological activity can currently be done only from chemical structure on discrete compounds, which is a challenge for chemical mixtures and compounds with ambiguous structure. The ability to obtain rapid prediction of physicochemical properties or biological activity from spectroscopic data, such as NMR, accelerates optimization of desired biological activity or undesired toxicity.
We have recently developed tool that can predict physico-chemical properties (octanol-water partition coefficient) and biological activity (bioaccumulation, skin permeability, biodegradability and aquatic toxicity) entirely from NMR spectra of pure substances or mixtures. The method achieves accuracy equal to or higher than the best structure-based estimation methods.
Use of spectroscopic data to predict select toxicity endpoints, streamlined with design, synthesis and characterization of new chemicals.