Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR

Mar Pollut Bull. 2013 Aug 15;73(1):258-62. doi: 10.1016/j.marpolbul.2013.05.011. Epub 2013 Jun 10.


First order removal rates for 15 polyaromatic hydrocarbons (PAHs) in soil, sediments and mangrove leaves were compared in relation to the parameters used in fate transport analyses (i.e., octanol-water partition coefficient, organic carbon-water partition coefficient, solubility, diffusivity in water, HOMO-LUMO gap, molecular size, molecular aspect ratio). The quantitative structure activity relationships (QSAR) and quantitative structure property relationships (QSPR) showed that the rate of disappearance of PAHs is correlated with their diffusivities in water as well as molecular volumes in different media. Strong correlations for the rate of disappearance of PAHs in sediments could not be obtained in relation to most of the parameters evaluated. The analyses showed that the QSAR and QSPR correlations developed for removal rates of PAHs in soils would not be adequate for sediments and plant tissues.

Keywords: Contaminant transport; Mangroves; Oil spills; PAH; QSAR; Sediments.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Avicennia
  • Environmental Monitoring / methods*
  • Geologic Sediments / chemistry*
  • Petroleum Pollution*
  • Plant Leaves / chemistry*
  • Quantitative Structure-Activity Relationship
  • Soil / chemistry*
  • Soil Pollutants / analysis*
  • Wetlands*


  • Soil
  • Soil Pollutants