Quantitative structure property relationship (QSPR) study of phthalate plasticization for PVC

Abstract

Ten plasticizers compounds of PVC can be modeled by using quantum chemical calculations. Structural parameters were derived from the structures of minimum energy obtained by molecular mechanics (MM+) and the semiempirical molecular orbital (AM1) calculations. Quantitative Structure – Property Relationship (QSPR) have been computed and established to correlate and predict low temperature flex point (T_f) of plactizater polyvinyl chloride. The influence physic-chemical descriptors on the low temperature flex point (T_f) of phthalate was accomplished by Linear multiple regression analysis (LMR) which were used to generate the equation that relates the structural features to the plasticization properties. Good correlations of the low temperature flex point(T_f) with different structural parameters were obtained. The results show the best model equation 4, with eight descriptors [T.E+POL+LOG P+ SURFACE APPRO+ SURFACE GRID+ Ref+ D.M and N.E]with R²= 0.9490, F= 4.6548, S= 2.1888, which indicate that these descriptors play an important role in effect on pasticization properties.