Abstract Methyl-2-furoate (MF) is a high-value compound, and can be produced via esterification of furoic acid derived from biobased furfural. Herein, CAL-B and [bmim][PF6] were the most efficient lipase and organic medium for MF production, respectively. Based on mass action law and reaction reversibility, a mathematical model was developed. Data analysis showed the newly proposed binary regression was apparently more suitable compared to the commonly used unitary regression. The enzymatic promotion factor mi for esterification and hydrolysis was 1.8159 and 0, while the alcohol inhibition factor ni was 0 and 0.06436, respectively. Both the activation energy Ea,i for esterification and hydrolysis was 84 kJ/mol, and the pre-exponential factor Ai was 7.1408×1013 and 7.8962×1013, respectively. Kinetics study demonstrated that CAL-B held significantly more dominant esterification activity compared to hydrolysis activity, whereas alcohol just inhibited hydrolysis activity instead of esterification activity, and the relationship between esterification/hydrolysis rate constants ki and temperature agreed with Arrhenius equation. The maximum MF yield was 82.5 % at 24 h, and the yield decreased to 75.4 % after 1 re-use of CAL-B, but maintained about 20 % for next 4 cycles. Totally, the developed model and binary regression analysis method is ideal for in-depth examination of lipase-catalyzed kinetics in heterogeneous system.

中文翻译：

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脂肪酶催化糠酸酯化制备2-糠酸甲酯的动力学研究

摘要 2-糠酸甲酯（MF）是一种高价值化合物，可通过生物基糠醛衍生的糠酸酯化制备。在本文中，CAL-B 和 [bmim][PF6] 分别是用于 MF 生产的最有效的脂肪酶和有机培养基。基于质量作用定律和反应可逆性，建立了数学模型。数据分析表明，与常用的一元回归相比，新提出的二元回归显然更合适。酯化和水解的酶促因子mi 为1.8159 和0，醇抑制因子ni 分别为0 和0.06436。酯化和水解的活化能Ea,i均为84 kJ/mol，指前因子Ai分别为7.1408×1013和7.8962×1013。动力学研究表明，与水解活性相比，CAL-B 具有明显更多的酯化活性，而醇只是抑制水解活性而不是酯化活性，并且酯化/水解速率常数 ki 与温度之间的关系符合阿伦尼乌斯方程。在 24 小时时的最大 MF 产率为 82.5%，在 CAL-B 重复使用 1 次后产率降至 75.4%，但在接下来的 4 个循环中保持约 20%。总之，所开发的模型和二元回归分析方法是深入研究多相系统中脂肪酶催化动力学的理想选择。酯化/水解速率常数ki与温度的关系符合Arrhenius方程。在 24 小时时的最大 MF 产率为 82.5%，在 CAL-B 重复使用 1 次后产率降至 75.4%，但在接下来的 4 个循环中保持约 20%。总之，所开发的模型和二元回归分析方法是深入研究多相系统中脂肪酶催化动力学的理想选择。酯化/水解速率常数ki与温度的关系符合Arrhenius方程。在 24 小时时的最大 MF 产率为 82.5%，在 CAL-B 重复使用 1 次后产率降至 75.4%，但在接下来的 4 个循环中保持约 20%。总之，所开发的模型和二元回归分析方法是深入研究多相系统中脂肪酶催化动力学的理想选择。