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

International Journal of Molecular Sciences

Teodora Ivanciuc¹  Ovidiu Ivanciuc² 

[1] Texas A&M University at Galveston, Galveston, Texas 77553, USA;Department of Biochemistry and Molecular Biology, University of Texas Medical Branch, Galveston, Texas 77555-0857, USA;

关键词: 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 K_ow);    soil sorption coefficient (log K_OC).;   

DOI  :  10.3390/i7090358

来源: mdpi

【 摘 要 】

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, cluster-expansion, 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.

【 授权许可】

CC BY   
© 2006 by MDPI (http://www.mdpi.org).