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.

QSAR Study of Anthra[1,9-cd]pyrazol-6(2H)-one Derivatives as Potential Anticancer Agents Using Statistical Methods

“…The discovery of such a relationship makes it possible to predict the physical, chemical, and biological properties of compounds, to develop new theories or to understand the phenomena observed. Our main objective in this work was to develop a novel model for studying the relationship between the structure and anticancer activity of pyrazol and their derivatives [22,23].…”

“…Also the model has been evaluated by external validation from data that are not part of the training set and the predictive power is then characterized by the correlation coefficient for the validation set ( 2 test). [22,23,25].…”

A non-target approach to identify disinfection byproducts of structurally similar sulfonamide antibiotics

“…The growing amount of data on the structures of DBPs formed in reactions between anthropogenic organic chemicals and free chlorine is exciting and opens the door to the possibility of predicting the structures of DBPs based on the structure of the parent chemical (Chen et al, 2015). Prediction of DBP structures can help prioritize DBP research and focus expensive analyses on chemicals that are predicted to generate particularly toxic DBPs.…”

Trihalomethane (THM) formation from synergic disinfection of biologically treated municipal wastewater: Effect of ultraviolet (UV) irradiation and titanium dioxide photocatalysis on dissolve organic matter fractions

“…However, in many cases, hydrophilic and lower molecular weight fractions also have contributed to DBP formation [13]. In addition, DBP formation is also influenced by disinfection method due to its characteristic reactivity with organic precursors [14,15].…”