Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)
In: International Journal of Molecular Sciences, Jg. 7 (2006), Heft 9, S. 358-374
Online
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Zugriff:
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.
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Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)
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Autor/in / Beteiligte Person: | Kleinc, Douglas J. ; Ivanciuc, Ovidiu ; Ivanciuc, Teodora |
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Zeitschrift: | International Journal of Molecular Sciences, Jg. 7 (2006), Heft 9, S. 358-374 |
Veröffentlichung: | MDPI AG, 2006 |
Medientyp: | academicJournal |
ISSN: | 1422-0067 (print) |
DOI: | 10.3390/i7090358 |
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