화학공학소재연구정보센터
Energy & Fuels, Vol.20, No.4, 1579-1583, 2006
QSAR research of the activity of span surfactants as wax antisettling additives for diesel
The relationship between the structure of span surfactants and their activity as wax antisettling additives (WASAs) for diesel was investigated using the quantitative structure-activity relationship (QSAR). Associated with EVA, the 5 compounds tested revealed a range of decreasing of cold filter plugging points (DCFPP, 0-3 degrees C). The mechanisms of the additive actions were explained. Furthermore, the influence of the parameters of molecular descriptors on the QSAR was considered. As a result, the Jurs PNSA1 (partial negative surface area, the sum of the solvent-accessible surface areas of all negatively charged atoms) and RASA (relative apolar surface area, the total apolar surface area divided by the total solvent-accessible surface area) are the most important descriptors of WASA. The optimized QSAR model obtained was statistically significant with the LOO (leave-out-one cross-validation tests) coefficient square, q(2) = 0.848, and the non-cross-validated coefficient square, r(2) = 0.956. On the basis of such an optimized QSAR model, the effect of different structures as WASAs can be studied using QSAR code, which could provide useful guidelines for future synthesis of novel compound.