title: Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach.
abstract: The presence of polyhalogenated persistent organic pollutants (POPs), such as Cl/Br-substituted benzenes, biphenyls, diphenyl ethers, and naphthalenes has been identified in all environmental compartments. The exposure to these compounds can pose potential risk not only for ecological systems, but also for human health. Therefore, efficient tools for comprehensive environmental risk assessment for POPs are required. Among the factors vital for environmental transport and fate processes is melting point of a compound. In this study, we estimated the melting points of a large group (1419 compounds) of chloro- and bromo- derivatives of dibenzo-p-dioxins, dibenzofurans, biphenyls, naphthalenes, diphenylethers, and benzenes by utilizing quantitative structure-property relationship (QSPR) techniques. The compounds were classified by applying structure-based clustering methods followed by GA-PLS modeling. In addition, random forest method has been applied to develop more general models. Factors responsible for melting point behavior and predictive ability of each method were discussed.
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.
authors.forename: Marquita
authors.initials: M
authors.lastname: Watkins
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.
authors.forename: Natalia
authors.initials: N
authors.lastname: Sizochenko
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA.|Center for Computationally Assisted Science and Technology, North Dakota State University, Fargo, ND, USA.
authors.forename: Bakhtiyor
authors.initials: B
authors.lastname: Rasulev
authors.affiliation: Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, P.O. Box: 17910, Jackson, MS, USA. jerzy@icnanotox.org.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D016000:Cluster Analysis; D004785:Environmental Pollutants / Q000737:chemistry*; D008956:Models, Chemical; D015233:Models, Statistical; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D044366:Transition Temperature
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals
keywords: Melting point; Organic pollutants; POPs; Partial least squares; QSPR; Random forest