Development of remediation technologies for organic contaminants informed by QSAR/QSPR models
Aryan Samadi, Azadeh Kermanshahi‐pour, Rob Jamieson
Abstract
Release of persistent organic pollutants (POPs) into the environmental media causes serious environmental and health implications. Experimental studies along with quantitative structure activity/property relationship (QSAR/QSPR) models are used to determine the physiochemical properties of these contaminants. The estimated properties have been extensively used to predict environmental fate and transportation of chemicals. However, application of these QSAR/QSPR models in remediation technology design is not widely explored. In this review paper, we have shown that remediation parameters (e.g., dehalogenation rate constant) estimated by QSAR/QSPR models can inform the remediation technology design. For this purpose, we examined the state of knowledge on the development of QSAR/QSPR models for physiochemical properties estimation of two selected model compounds including polychlorinated biphenyls (PCBs), and per- and polyfluoroalkyl substances (PFAS). Molecular descriptors such as energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), chlorine and fluorine number, molar volume (VM) and total surface area (TSA) are inputs of the QSAR/QSPR models that can be used for estimation of the remediation parameters. This approach is suitable to be applied at the initial stage of remediation process development, to further inform bench-scale, pilot-scale, and full-scale stages. The suggested approach can expedite remediation technology design for emerging contaminants or newly developed chemicals for which the knowledge about their fate and behaviour in the environment is limited.