QSPR Modeling of Bioconcentration Factors of Nonionic Organic Compounds

Omar Deeb, Padmakar V. Khadikar, Mohammad Goodarzi

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

The terms bioaccumulation and bioconcentration refer to the uptake and build-up of chemicals that can occur in living organisms. Experimental measurement of bioconcentration is time-consuming and expensive, and is not feasible for a large number of chemicals of potential regulatory concern. A highly effective tool depending on a quantitative structure-property relationship (QSPR) can be utilized to describe the tendency of chemical concentration organisms represented by, the important ecotoxicological parameter, the logarithm of Bio Concentration Factor (log BCF) with molecular descriptors for a large set of non-ionic organic compounds. QSPR models were developed using multiple linear regression, partial least squares and neural networks analyses. Linear and non-linear QSPR models to predict log BCF of the compounds developed for the relevant descriptors. The results obtained offer good regression models having good prediction ability. The descriptors used in these models depend on the volume, connectivity, molar refractivity, surface tension and the presence of atoms accepting H-bonds.

Original languageEnglish (US)
JournalEnvironmental Health Insights
Volume4
DOIs
StatePublished - Jan 1 2010
Externally publishedYes

Keywords

  • BCF
  • non-ionic organic compounds
  • partial least square (PLS)
  • principal components artificial neural networks (PC-ANN)
  • structure property relationships (QSPR)

ASJC Scopus subject areas

  • Health, Toxicology and Mutagenesis
  • Management, Monitoring, Policy and Law
  • Pollution
  • Public Health, Environmental and Occupational Health

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