دورية أكاديمية
Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR)
| العنوان: | Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR) |
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| المؤلفون: | Douglas J. Kleinc, Ovidiu Ivanciuc, Teodora Ivanciuc |
| المصدر: | International Journal of Molecular Sciences, Vol 7, Iss 9, Pp 358-374 (2006) |
| بيانات النشر: | MDPI AG, 2006. |
| سنة النشر: | 2006 |
| المجموعة: | LCC:Biology (General) LCC:Chemistry |
| مصطلحات موضوعية: | 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)., Biology (General), QH301-705.5, Chemistry, QD1-999 |
| الوصف: | 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. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1422-0067 |
| Relation: | http://www.mdpi.com/1422-0067/7/9/358/; https://doaj.org/toc/1422-0067 |
| DOI: | 10.3390/i7090358 |
| URL الوصول: | https://doaj.org/article/eebad5f5bd4a404d8bbeaf7ab24bc203 |
| رقم الأكسشن: | edsdoj.bad5f5bd4a404d8bbeaf7ab24bc203 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14220067 |
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| DOI: | 10.3390/i7090358 |