Recomputed model (QSPR) of Plasticization and Structure Properties for PVC Using Molecular Modeling Techniques

Hussain, Kawkab Ali
August 2012
Der Chemica Sinica;2012, Vol. 3 Issue 4, p780
Academic Journal
25 plasticizers compounds of PVC can be recomputed and modeled by using quantum chemical calculations. The geometries of the compounds were optimized first at level (MM+) by molecular mechanics force field theory and then at level (PM3) by semi- empirical method. Quantitative Structure - Property Relationship (QSPR) have been recomputed and established of 25 plasticizater compounds to correlate and predict low temperature flex point(Tf) and improving it. In addition to compare this values with the original study. Linear multiple regression analysis were used to generate the equation that relates the structural features to the Plasticization properties. The results show good models with three and four descriptors linear equation with R ² value of 0.889, which indicate that these descriptors Mass, V.W.V, H.F and H. E play an important role in effect on Plasticization properties. All Eqs 1-7 give better statistical values than those found in the Ref [14].


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