QSAR models for the removal of organic micropollutants in four different river water matrices
KAUST DepartmentApplied Mathematics and Computational Science Program
Biological and Environmental Sciences and Engineering (BESE) Division
Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Environmental Science and Engineering Program
Water Desalination and Reuse Research Center (WDRC)
Permanent link to this recordhttp://hdl.handle.net/10754/562138
MetadataShow full item record
AbstractOzonation is an advanced water treatment process used to remove organic micropollutants (OMPs) such as pharmaceuticals and personal care products (PPCPs). In this study, Quantitative Structure Activity Relationship (QSAR) models, for ozonation and advanced oxidation process (AOP), were developed with percent-removal of OMPs by ozonation as the criterion variable. The models focused on PPCPs and pesticides elimination in bench-scale studies done within natural water matrices: Colorado River, Passaic River, Ohio River and Suwannee synthetic water. The OMPs removal for the different water matrices varied depending on the water quality conditions such as pH, DOC, alkalinity. The molecular descriptors used to define the OMPs physico-chemical properties range from one-dimensional (atom counts) to three-dimensional (quantum-chemical). Based on a statistical modeling approach using more than 40 molecular descriptors as predictors, descriptors influencing ozonation/AOP were chosen for inclusion in the QSAR models. The modeling approach was based on multiple linear regression (MLR). Also, a global model based on neural networks was created, compiling OMPs from all the four river water matrices. The chemically relevant molecular descriptors involved in the QSAR models were: energy difference between lowest unoccupied and highest occupied molecular orbital (E LUMO-E HOMO), electron-affinity (EA), number of halogen atoms (#X), number of ring atoms (#ring atoms), weakly polar component of the solvent accessible surface area (WPSA) and oxygen to carbon ratio (O/C). All the QSAR models resulted in a goodness-of-fit, R 2, greater than 0.8. Internal and external validations were performed on the models. © 2011 Elsevier Ltd.
CitationSudhakaran, S., Calvin, J., & Amy, G. L. (2012). QSAR models for the removal of organic micropollutants in four different river water matrices. Chemosphere, 87(2), 144–150. doi:10.1016/j.chemosphere.2011.12.006
CollectionsArticles; Biological and Environmental Science and Engineering (BESE) Division; Environmental Science and Engineering Program; Applied Mathematics and Computational Science Program; Water Desalination and Reuse Research Center (WDRC); Computer, Electrical and Mathematical Science and Engineering (CEMSE) Division
- QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification.
- Authors: Sudhakaran S, Amy GL
- Issue date: 2013 Mar 1
- Appropriate drinking water treatment processes for organic micropollutants removal based on experimental and model studies - a multi-criteria analysis study.
- Authors: Sudhakaran S, Lattemann S, Amy GL
- Issue date: 2013 Jan 1
- Ozonation and advanced oxidation technologies to remove endocrine disrupting chemicals (EDCs) and pharmaceuticals and personal care products (PPCPs) in water effluents.
- Authors: Esplugas S, Bila DM, Krause LG, Dezotti M
- Issue date: 2007 Nov 19
- 3D QSPR models for the removal of trace organic contaminants by ozone and free chlorine.
- Authors: Lei H, Snyder SA
- Issue date: 2007 Oct
- Removal of micropollutants and reduction of biological activity in a full scale reclamation plant using ozonation and activated carbon filtration.
- Authors: Reungoat J, Macova M, Escher BI, Carswell S, Mueller JF, Keller J
- Issue date: 2010 Jan