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

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

1,* , 2
 and 1,*
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

Ivanciuc T, Ivanciuc O, Klein DJ. Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR). International Journal of Molecular Sciences. 2006; 7(9):358-374.

Chicago/Turabian Style

Ivanciuc, Teodora; Ivanciuc, Ovidiu; Klein, Douglas J. 2006. "Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)." Int. J. Mol. Sci. 7, no. 9: 358-374.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert