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Int. J. Mol. Sci. 2006, 7(9), 358-374; doi:10.3390/i7090358

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

1
Texas A&M University at Galveston, Galveston, Texas 77553, USA
2
Department of Biochemistry and Molecular Biology, University of Texas Medical Branch, Galveston, Texas 77555-0857, USA
*
Authors to whom correspondence should be addressed.
Received: 31 May 2005 / Accepted: 14 August 2006 / Published: 28 September 2006
(This article belongs to the Special Issue POR Approximation in QSAR/QSPR Theory)
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Abstract

Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsence of experimental values for these physico-chemical properties, one can use predictedvalues computed with quantitative structure-property relationships (QSPR). As analternative to correlations to molecular structure we have studied the super-structure of areaction network, thereby developing three new QSSPR models (poset-average, cluster-expansion, and splinoid poset) that can be applied to chemical compounds which can behierarchically ordered into a reaction network. In the present work we illustrate these posetQSSPR models for the correlation of the octanol/water partition coefficient (log Kow) and thesoil sorption coefficient (log KOC) of chlorophenols. Excellent results are obtained for allQSSPR poset models to yield: log Kow, r = 0.991, s = 0.107, with the cluster-expansionQSSPR; and log KOC, r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPRmodels predict environmentally important properties of chlorophenols.
Keywords: chlorophenols (CPs); reaction network; Hasse diagram; partially ordered set; poset; poset-average; cluster-expansion; splinoid poset; quantitative structure-property relationships; QSPR; quantitative structure-activity relationships (QSAR); octanol/water partition coefficient (log Kow); soil sorption coefficient (log KOC). chlorophenols (CPs); reaction network; Hasse diagram; partially ordered set; poset; poset-average; cluster-expansion; splinoid poset; quantitative structure-property relationships; QSPR; quantitative structure-activity relationships (QSAR); octanol/water partition coefficient (log Kow); soil sorption coefficient (log KOC).
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Ivanciuc, T.; Ivanciuc, O.; Klein, D.J. Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR). Int. J. Mol. Sci. 2006, 7, 358-374.

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