2012
DOI: 10.1080/10934529.2012.646138
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QSPR models for prediction of the soil sorption coefficient (log KOC) values of 209 polychlorinatedtrans-azobenzenes (PCt-ABs)

Abstract: The values of the soil sorption coefficient (K(OC)) have been computed for 209 environmentally relevant trans polychlorinated azobenzenes (PCABs) lacking experimental partitioning data. The quantitative structure-property relationship (QSPR) approach and artificial neural networks (ANN) predictive ability used in models based on geometry optimalization and quantum-chemical structural descriptors, which were computed on the level of density functional theory (DFT) using B3LYP functional and 6-311++G** basis set… Show more

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Cited by 6 publications
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“…The soil organic carbonwater partitioning coeffi cient (K OC ), that refl ects the ratio between the quantity of the compound absorbed in the soil (normalized to organic carbon content) and the concentration in water has been used in predicting the mobility and bioavailability of organic soil contaminants. Low K OC values correlate to more mobile organic chemicals and higher bioavailability (Wilczyńska-Piliszek et al 2012 ) (Table 1 ).…”
Section: Introductionmentioning
confidence: 99%
“…The soil organic carbonwater partitioning coeffi cient (K OC ), that refl ects the ratio between the quantity of the compound absorbed in the soil (normalized to organic carbon content) and the concentration in water has been used in predicting the mobility and bioavailability of organic soil contaminants. Low K OC values correlate to more mobile organic chemicals and higher bioavailability (Wilczyńska-Piliszek et al 2012 ) (Table 1 ).…”
Section: Introductionmentioning
confidence: 99%