FORURENS: Predicting environmental properties of organic contaminants of emerging concern- QSAR approach with the use of LSER descriptors

Some of the environmental pollutants, due to the susceptibility to be transported by air- and ocean currents, reach pristine and remote areas far away from the actual site of use or release. The potential of substances to degrade in relevant environmental media, either through biodegradation by microorganisms or chemical transformation is of utmost importance for the fate of organic chemicals, and especially for more hydrophilic chemicals such as many pesticides and PPCPs (Pharmaceuticals and Personal Car e Products). Quantitative structure-activity relationships (QSARs), mathematical methods relating intrinsic molecular descriptors to empirically derived toxicological endpoints or other physical properties, has a growing attention for national and interna tional authorities (EU commission) for the regulation, evaluation and risk assessment of chemicals. Based on the promising experience with the implementation of such QSAR approach with the use of linear solvation-energy relationship (LSER) methods in mult imedia fate models, more accurate descriptions to environmental phase partitioning and thus estimates of environmental fate, overall persistence and long-range atmospheric transport can be obtained. Based on this promising experience, we aim to evaluate t he potential of using similar set of LSER descriptors (such as molecular volume, polarisability and hydrogen bond abilities) as used to describe environmental phase partitioning, for environmental degradation of pollutants. The targeted research proposed herein with the prediction of environmental half-lives should be of great value for the risk assessment of chemicals under relevant environmental conditions. A natural continuation of this methodology, as part of our strategy, will be to utilise a uniform set of descriptors to describe various properties (included bioaccumulation and effects) of pollutants in multimedia fate models and exposure models for living organisms and humans.