Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach

  • Marquita Watkins
  • Natalia Sizochenko
  • Bakhtiyor Rasulev
  • Jerzy Leszczynski
Original Paper

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.

Keywords

Melting point POPs Organic pollutants Partial least squares QSPR Random forest 

Supplementary material

894_2016_2917_MOESM1_ESM.pdf (1.3 mb)
ESM 1(PDF 1.25 mb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Marquita Watkins
    • 1
  • Natalia Sizochenko
    • 1
  • Bakhtiyor Rasulev
    • 1
    • 2
  • Jerzy Leszczynski
    • 1
  1. 1.Interdisciplinary Center for Nanotoxicity, Department of Chemistry and BiochemistryJackson State UniversityJacksonUSA
  2. 2.Center for Computationally Assisted Science and TechnologyNorth Dakota State UniversityFargoUSA

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