Organic Micropollutants Removal from Water by Oxidation and Other Processes:QSAR Models, Decision Support System and Hybrids of Processes

摘要

The presence of organic micropollutants (OMPs) in water is of great environmentalconcern. OMPs such as endocrine disruptors and certain pharmaceuticals have shownalarming effects on aquatic life. OMPs are included in the priority list of contaminants inseveral government directorate frameworks. The low levels of OMPs concentration (ng/Lto μg/L) force the use of sophisticated analytical instruments. Although, the techniques todetect OMPs are progressing, the focus of current research is only on limited, importantOMPs due to the high amount of time, cost and effort involved in analyzing them.Alternatively, quantitative structure activity relationship (QSAR) models help to screenprocesses and propose appropriate options without considerable experimental effort.QSAR models are well-established in regulatory bodies as a method to screen toxicchemicals.The goal of the present thesis was to develop QSAR models for OMPs removal byoxidation. Apart from the QSAR models, a decision support system (DSS) based onmulti-criteria analysis (MCA) involving socio-economic-technical and sustainabilityaspects was developed. Also, hybrids of different water treatment processes were studiedto propose a sustainable water treatment train for OMPs removal.In order to build the QSAR models, the ozone/hydroxyl radical rate constants orpercent removals of the OMPs were compiled. Several software packages were used to5compute the chemical properties of OMPs and perform statistical analyses. For DSS,MCA was used since it allows the comparison of qualitative (non-monetary, non-metric)and quantitative criteria (e.g., costs). Quadrant plots were developed to study the hybrid ofnatural and advanced water treatment processes.The QSAR models satisfied both chemical and statistical criteria. The DSS resultedin natural treatment and ozonation as the preferred processes for OMPs removal.The QSAR models can be used as a screening tool for OMPs removal by oxidation.Moreover, the QSAR - defining molecular descriptors help in detailed understanding ofoxidation. The DSS can be considered as an aid in assessing a multi-barrier approach toremove OMPs. Hybrids of natural and advanced treatment processes help to develop amore sustainable multi-barrier approach for OMPs removal.