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Fatty Acid Epoxidation on Enzymes: Experimental Study and Modeling of Batch and Semibatch Operation
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-06-02 , DOI: 10.1021/acs.iecr.3c00890 Wilhelm Wikström 1 , Adriana Freites Aguilera 1 , Pasi Tolvanen 1 , Robert Lassfolk 1 , Ananias Medina 1 , Kari Eränen 1 , Tapio Salmi 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2023-06-02 , DOI: 10.1021/acs.iecr.3c00890 Wilhelm Wikström 1 , Adriana Freites Aguilera 1 , Pasi Tolvanen 1 , Robert Lassfolk 1 , Ananias Medina 1 , Kari Eränen 1 , Tapio Salmi 1
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Biolubricants, plasticizers, bio-based rigid foams, and non-isocyanate polyurethanes can be made in a green way from epoxidized fatty acids. The classical technology for fatty acid epoxidation requires a reaction carrier, which acts as the real epoxidation agent. The process is complicated and involves a safety risk because of the appearance of percarboxylic acids. Therefore, the direct epoxidation of fatty acids in the presence of an immobilized enzyme is an attractive pathway to epoxidized fatty acids. Oleic acid was used as the model compound is this work, and commercial immobilized lipase Novozym 435 was used as the catalyst and hydrogen peroxide as the epoxidation agent. Batch and semibatch operation modes were tested in a laboratory-scale stirred tank reactor. The experimental results showed that almost complete conversions of the double bonds in oleic acid were achievable under isothermal batch and semibatch operation, with low concentrations of ring-opening byproducts. Semibatch operation gave an improvement of the product yield. Mathematical modeling of the experimental data was based on the reaction stoichiometry OA + HP → POA + W and OA + POA → EOA + OA, where OA = oleic acid, HP = hydrogen peroxide, POA = peroleic acid, W = water, and EOA = epoxized OA. Rate equations for the formation of peroleic acid and epoxide were derived, and the numerical values of the kinetic and adsorption parameters were estimated with nonlinear regression analysis. The reactor models consisted of ordinary differential equations, which were solved numerically during the parameter estimation until the optimal parameter values were reached. The model gave a very good description of the experimental data.
中文翻译：
脂肪酸对酶的环氧化：间歇和半间歇操作的实验研究和建模
生物润滑剂、增塑剂、生物基硬质泡沫和非异氰酸酯聚氨酯可以通过环氧化脂肪酸以绿色方式制造。脂肪酸环氧化的经典技术需要反应载体，它充当真正的环氧化试剂。由于过羧酸的出现，该过程复杂且存在安全风险。因此，在固定化酶存在下脂肪酸的直接环氧化是产生环氧化脂肪酸的有吸引力的途径。本研究以油酸为模型化合物，以商用固定化脂肪酶 Novozym 435 为催化剂，过氧化氢为环氧化剂。分批和半分批操作模式在实验室规模的搅拌釜反应器中进行了测试。实验结果表明，在等温分批和半分批操作下，油酸中的双键几乎完全转化，开环副产物浓度低。半间歇操作提高了产品收率。实验数据的数学模型基于反应化学计量 OA + HP → POA + W 和 OA + POA → EOA + OA，其中 OA = 油酸，HP = 过氧化氢，POA = 过油酸，W = 水，和 EOA = 环氧 OA。推导了过油酸和环氧化物形成的速率方程，并通过非线性回归分析估算了动力学参数和吸附参数的数值。反应堆模型由常微分方程组成，在参数估计期间对其进行数值求解，直到达到最佳参数值。该模型很好地描述了实验数据。
更新日期：2023-06-02
中文翻译：
脂肪酸对酶的环氧化：间歇和半间歇操作的实验研究和建模
生物润滑剂、增塑剂、生物基硬质泡沫和非异氰酸酯聚氨酯可以通过环氧化脂肪酸以绿色方式制造。脂肪酸环氧化的经典技术需要反应载体，它充当真正的环氧化试剂。由于过羧酸的出现，该过程复杂且存在安全风险。因此，在固定化酶存在下脂肪酸的直接环氧化是产生环氧化脂肪酸的有吸引力的途径。本研究以油酸为模型化合物，以商用固定化脂肪酶 Novozym 435 为催化剂，过氧化氢为环氧化剂。分批和半分批操作模式在实验室规模的搅拌釜反应器中进行了测试。实验结果表明，在等温分批和半分批操作下，油酸中的双键几乎完全转化，开环副产物浓度低。半间歇操作提高了产品收率。实验数据的数学模型基于反应化学计量 OA + HP → POA + W 和 OA + POA → EOA + OA，其中 OA = 油酸，HP = 过氧化氢，POA = 过油酸，W = 水，和 EOA = 环氧 OA。推导了过油酸和环氧化物形成的速率方程，并通过非线性回归分析估算了动力学参数和吸附参数的数值。反应堆模型由常微分方程组成，在参数估计期间对其进行数值求解，直到达到最佳参数值。该模型很好地描述了实验数据。
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