QSAR modelling of soil sorption. Improvements and systematics of log KOC vs. log KOW correlations

Sabljić, Aleksandar; Güsten, H.; Verhaar, Henk J. M.; Hermens, Joop L. M.

doi:10.1016/0045-6535(95)00327-5

Cited by 420 publications

(254 citation statements)

References 46 publications

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“…The environmental fate of organic compounds is also correlated with the soil adsorption partition coefficient K OC . The modeling of these properties from structural parameters, with various QSPR models, has been investigated in many papers [3][4][5][6][7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Ivanciuc

Klein

2006

IJMS

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Due to their widespread use in bactericides, insecticides, herbicides, and fungicides, chlorophenols represent an important source of soil contaminants. The environmental fate of these chemicals depends on their physico-chemical properties. In the absence of experimental values for these physico-chemical properties, one can use predicted values computed with quantitative structure-property relationships (QSPR). As an alternative to correlations to molecular structure we have studied the super-structure of a reaction network, thereby developing three new QSSPR models (poset-average, clusterexpansion, and splinoid poset) that can be applied to chemical compounds which can be hierarchically ordered into a reaction network. In the present work we illustrate these poset QSSPR models for the correlation of the octanol/water partition coefficient (log K ow ) and the soil sorption coefficient (log K OC ) of chlorophenols. Excellent results are obtained for all QSSPR poset models to yield: log K ow , r = 0.991, s = 0.107, with the cluster-expansion QSSPR; and log K OC , r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPR models predict environmentally important properties of chlorophenols.

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Section: Introductionmentioning

confidence: 99%

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Ivanciuc

Klein

2006

IJMS

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“…Since the log Kow data in Ref. 24 do not cover all PAHs examined (17 PAHs determined by both PLE and the Japanese official method), the numbers of plots are less than those in Fig. 3.…”

Section: Influence Of Octanol-water Partitioning Coefficient Of Each Pahmentioning

confidence: 95%

“…Since one of the most important factors controlling the behaviors of PAHs in the matrix is the octanol-water partitioning coefficient (log Kow), 24 and log Kow of each PAH (and the corresponding 13 C-PAH) increases as the number of benzene rings increases, the lower recoveries of the heavier 13 C-PAHs can be attributed to adsorption on the matrix during extraction.…”

Section: -13mentioning

confidence: 99%

Differences in the Yields of Polycyclic Aromatic Hydrocarbons by Pressurized Liquid Extraction and the Japanese Official Method

et al. 2008

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“…Para estimar o K oc , diversos autores (MATTER-MÜLLER et al, 1980;SABLJIĆ et al, 1995;SCHWARZENBACH;GSCHWEND;IMBODEN, 2003;STEVENS-GARMON et al, 2011;HYLAND et al, 2012) têm utilizado o coeficiente de partição octanol-água (K ow ), conforme a Equação 3.…”

Section: Parâmetros De Sorção De Poluentes Orgânicos Emergentes Em Lounclassified

Sorção de poluentes orgânicos emergentes em lodo de esgoto

Bittencourt

Aisse

Serrat

et al. 2016

Eng. Sanit. Ambient.

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QSAR modelling of soil sorption. Improvements and systematics of log KOC vs. log KOW correlations

Cited by 420 publications

References 46 publications

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)

Differences in the Yields of Polycyclic Aromatic Hydrocarbons by Pressurized Liquid Extraction and the Japanese Official Method

Sorção de poluentes orgânicos emergentes em lodo de esgoto

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