Abstract:

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). Dataset supporting the publication Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR, http://dx.doi.org/10.1016/j.marpolbul.2013.05.011

Suggested Citation:

Berrin Tansel et al. 2014. Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR. Distributed by: GRIIDC, Harte Research Institute, Texas A&M University–Corpus Christi. doi:10.7266/N73F4MKD

Publications:

Tansel, B., Lee, M., & Tansel, D. Z. (2013). Comparison of fate profiles of PAHs in soil, sediments and mangrove leaves after oil spills by QSAR and QSPR. Marine Pollution Bulletin, 73(1), 258–262. doi:10.1016/j.marpolbul.2013.05.011

Purpose:

The purpose of this study was to evaluate the relative significances of structural parameters which can affect the fate and transport of PAHs on their observed removal and/or accumulation characteristics in soil, sediments and plant tissues (mangrove leaves). Relative significances of the selected fate and transport parameters on removal or accumulation of 15 PAHs in soil, sediments, mangrove leaves were analyzed based on data available in the literature. Adequacies of the regression correlations (i.e., QSAR and QSPR) for soil, sediments, mangrove leaves were compared.

Data Parameters and Units:

[Napthalene, Acetnapthylene, Acetnapthene, Fluorene, Phenanthrene, Anthracene, Fluoroanthene, Pyrene, Benzo(a)anthracene, Chrysene, Benzo(b)fluoranthene, Benzo(k)fluoranthene, Benzo(a)pyrene, Dibenzo(ah)anthracene, Benzo(ghi)perylene, Indenol[1,2,3-cd]pyrene] Sed (Dec) Sed (Mar) k 1st order sed half life Leaf (Dec) Leaf (Mar) k 1st order sed half life k leaves 1st order k sediment 1st order k leaf zero order k sediment zero order 5C ring L/B volume (3) removal rate ratio (leaf/sed) day-1/day-1 Log Kow Koc (L/kg) Ksp Bioconcentration Retardation coefficient Molecular weight Solubility (mg/L) 25oC Vapor pressure (Pa) water decay HLC (atm-m3/mol) H (dimensionless) Air Diffusivity (cm2/s) Water Diffusivity (cm2/s) Benzene rings log solubility Benzene rings log Koc leaf (dec)/ sed (dec) leaf (mar) / sed (mar) leaf (mar) / sed (dec) delta (lef/sed)dec-(leaf/sed)mar %delta (L/S dec/L/S mar)/L/S dec Sediment (Dec) Sediment (Mar) Water (Dec) Water (Mar) leaf (dec)/leaf(dec) leaf(mar)/leaf(mar) water(dec)/sed(dec) water(mar)/sed(mar) k 1st order water k 0 order water % change in sed conc % change in leaf conc % change in waste conc

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