title: Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources.
abstract: Quantitative structure-activity relationship (QSAR) models are tools for linking chemical activities with molecular structures and compositions. Due to the concern about the proliferating number of disinfection byproducts (DBPs) in water and the associated financial and technical burden, researchers have recently begun to develop QSAR models to investigate the toxicity, formation, property, and removal of DBPs. However, there are no standard procedures or best practices regarding how to develop QSAR models, which potentially limit their wide acceptance. In order to facilitate more frequent use of QSAR models in future DBP research, this article reviews the processes required for QSAR model development, summarizes recent trends in QSAR-DBP studies, and shares some important resources for QSAR development (e.g., free databases and QSAR programs). The paper follows the four steps of QSAR model development, i.e., data collection, descriptor filtration, algorithm selection, and model validation; and finishes by highlighting several research needs. Because QSAR models may have an important role in progressing our understanding of DBP issues, it is hoped that this paper will encourage their future use for this application.
authors.affiliation: Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055, China. Electronic address: poplar_chen@hotmail.com.
authors.forename: Baiyang
authors.initials: B
authors.lastname: Chen
authors.affiliation: Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055, China.
authors.forename: Tian
authors.initials: T
authors.lastname: Zhang
authors.affiliation: Department of Civil and Environmental Engineering, Imperial College, London SW7 2AZ, United Kingdom.
authors.forename: Tom
authors.initials: T
authors.lastname: Bond
authors.affiliation: Harbin Institute of Technology Shenzhen Graduate School, Shenzhen Key Laboratory of Water Resource Utilization and Environmental Pollution Control, Shenzhen 518055, China.
authors.forename: Yiqun
authors.initials: Y
authors.lastname: Gan
mesh_terms: D004202:Disinfectants / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004202:Disinfectants
keywords: Algorithm selection; Descriptor filtration; Disinfection byproduct; Model validation; QSAR/QSPR/QSTR/LFER