The presence of organic micropollutants (OMPs) in water is of great environmental
concern. OMPs such as endocrine disruptors and certain pharmaceuticals have shown
alarming effects on aquatic life. OMPs are included in the priority list of contaminants in
several government directorate frameworks. The low levels of OMPs concentration (ng/L
to μg/L) force the use of sophisticated analytical instruments. Although, the techniques to
detect OMPs are progressing, the focus of current research is only on limited, important
OMPs due to the high amount of time, cost and effort involved in analyzing them.
Alternatively, quantitative structure activity relationship (QSAR) models help to screen
processes and propose appropriate options without considerable experimental effort.
QSAR models are well-established in regulatory bodies as a method to screen toxic
The goal of the present thesis was to develop QSAR models for OMPs removal by
oxidation. Apart from the QSAR models, a decision support system (DSS) based on
multi-criteria analysis (MCA) involving socio-economic-technical and sustainability
aspects was developed. Also, hybrids of different water treatment processes were studied
to propose a sustainable water treatment train for OMPs removal.
In order to build the QSAR models, the ozone/hydroxyl radical rate constants or
percent removals of the OMPs were compiled. Several software packages were used to
compute 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 of
natural and advanced water treatment processes.
The QSAR models satisfied both chemical and statistical criteria. The DSS resulted
in 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 of
oxidation. The DSS can be considered as an aid in assessing a multi-barrier approach to
remove OMPs. Hybrids of natural and advanced treatment processes help to develop a
more sustainable multi-barrier approach for OMPs removal.
|Date of Award||Aug 2013|
|Original language||English (US)|
- Biological, Environmental Sciences and Engineering
|Supervisor||Gary Amy (Supervisor)|
- water quality