QSPR STUDY OF RHEOLOGICAL AND MECHANICAL PROPERTIES OF CHLOROPRENE RUBBER ACCELERATORS

Abstract

ABSTRACT In this preliminary study, mathematical models based on Quantitative Structure Property Relationships (QSPR) were applied in order to analyze how molecular structure of chloroprene rubber accelerators relates to their rheological and mechanical properties. QSPR models were developed in order to disclose which structural features mainly affect the mechanism of vulcanization. In such a way QSPR can help in a faster and more parsimonious design of new chloroprene rubber curative molecules. Regression mathematical models were calibrated on two rheological properties (scorch time and optimum cure time) and three mechanical properties (modulus 100%, hardness, and elongation at break). Models were calculated using experimental values of 14 accelerators belonging to diverse chemical classes and validated by means of different strategies. All the derived models gave a good degree of fitting (R2 values ranging from 84.5 to 98.7) and a satisfactory predictive power. Moreover, some hypotheses on the correlations between specific structural features and the analyzed rheological and mechanical properties were drawn. Owing to the relatively small set of accelerators used to calibrate the models, these hypotheses should be further investigated and proved.