QSAR Studies on Active Adducts of Dialkylamines and Cyclic Anhydride as Diesel Wax Anti-settling Additives

摘要

The relationship between the structure of adducts of dialkylamines and cyclic anhydride and their activity as wax anti-settling additives (WASA) for diesel was investigated by using quantitative structure activity relationship (QSAR). Associated with poly(ethylene-co-vinyl acetate), the four tested compounds revealed a range of decreasing of cold filter plugging points 2-8 deg C. The mechanisms of the additive actions are explained. Furthermore, the influences of parameters of molecular descriptors on the QSAR were considered. As a result, the total dipole of the molecular descriptors is the most important descriptor of adducts of dialkylamines and cyclic anhydride as WASA. And the obtained optimized QSAR model was statistically significant with the leave-out-one cross-validation tests: coefficient square q~2 = 0.773, non-cross validated coefficient square r~2 = 0.963. Based on such an optimized QSAR model, the effect of different structures of adducts of dialkylamines and cyclic anhydride as WASA can be studied using the QSAR code, which could provide a useful guideline for the next synthesis of novel compounds.