基于动力学和QSAR模型研究抗氧化剂对油脂热加工中3-氯丙醇酯生成的抑制机理和构效关系

3-monochloropropane-diol(3-MCPD) esters are a group of contaminants formed in edible oils during heat processing, which occur widely in refined edible oils. How to mitigate their formation in edible oil is becoming a new hot topic of research. It was found that 3-MCPD esters could be mitigated in vary degrees by adding exogenous antioxidants. However, the mechanism and the structure-activity relationship are still unknown and should be researched further. In this proposal, it is planned to investigate the kinetics of formation of 3-MCPD esters by simulating reaction system(glyceride mixes with NaCl). The concentration of precursors, intermediates contents changes and the generation amounts of 3-MCPD esters are monitored by state-of-the-art apparatus and instruments before modeling the kinetics. The inhibition mechanism of antioxidants on the formation of 3-MCPD esters are illuminated by comparing the differences of kinetics between the reactions with and without antioxidants. Also, QSAR are modeled by combining the oil-NaCl reaction performance and computer technology and the relationship between the structures of antioxidants and their inhibition activities are analyzed based on QSAR models. The results of the investigation could supply theoretical references not only for further illuminating the mechanism of 3-MCPD esters formation, but also for seeking new inhibitors.

3-氯丙醇酯（3-MCPD酯）是食用油热加工过程中产生的危害物，在精炼食用油中广泛存在。如何削减食用油中3-MCPD酯的产生，已成为新的研究热点。研究发现，食用油中添加外源性抗氧化剂可不同程度地减少3-MCPD酯的生成。然而，抗氧化剂对3-MCPD酯的抑制机理和构效关系尚未明确，有待于进一步研究。本项目拟通过建立甘油酯-氯化钠模拟反应体系，采用先进仪器监测反应体系中底物浓度变化、环氧自由基和氯自由基中间体消长规律及3-MCPD酯生成量变化，建立动力学模型，探讨抗氧化剂添加前后动力学参数的变化，阐明它们对3-MCPD酯生成的抑制机理；同时，建立油脂-氯化钠反应体系，结合计算机技术，构建QSAR模型，探讨抗氧化剂结构与抑制作用之间的关系。研究成果不仅能为进一步解析3-MCPD酯生成机理和抗氧化剂控制机制提供依据，而且可为寻求3-MCPD酯新的抑制剂提供理论参考。

3-氯丙二醇酯（3-MCPD酯）是食用油热加工过程中产生的危害物，在精炼食用油中广泛存在。如何削减食用油中3-MCPD酯的产生，已成为新的研究热点。抗氧化剂可以不同程度地抑制油脂在热加工过程中生成3-MCPD酯。本课题围绕油脂氧化，抗氧化剂对MCPD酯的抑制特性及规律开展了系列研究。本研究建立了MCPD酯的检测方法，建立了反应模型，探究了不同反应条件对MCPD酯形成的影响，并研究探明了MCPD酯与α-二羰基化合物、油脂氧化之间的关系。探究了不同抗氧化剂对MCPD酯的浓度-抑制率关系。并构建动力学模型，研究了抗氧化剂对MCPD酯形成的抑制作用和机理;探明了甾醇类抗氧化剂抑制3-MCPD酯的构效关系。