The Application of Quantitative Structure–Property Relationship Modeling and Exploratory Analysis to Screen Catalysts for the Synthesis of Oleochemical Carbonates from CO2 and Bio‐Based Epoxides

Abstract

AbstractScreening catalysts for the synthesis of cyclic carbonates from CO2 and epoxides presents a challenge for the research community. Thus, we propose the application of quantitative structure–property relationships (QSPR) modeling and exploratory analysis to assist in the selection of catalysts to produce oleochemical carbonates. QSPR modeling was developed by applying 2D‐descriptors to evaluate the relationship between the molecular structure of organocatalysts and their activity in the production of bio‐based organic carbonates. From the virtual screening, 122 potential catalysts were selected, their catalytic activities were estimated, and the best molecular targets highlighted. Already from the data mining and exploratory analysis, the catalysts' key structural features (e.g. organic structure, molecular arrangement, carbon chain size, and substituent type) were identified. Thus, it was possible to evaluate the similarity between the catalysts and to relate the 2D‐descriptors to their activity. Then, based on QSPR modeling results, cetyltrimethylammonium bromide (CTAB) was proposed as a new catalyst to produce oleochemical carbonates. From the CTAB application, conversions greater than 98% of epoxide were observed in the cycloaddition of CO2 to epoxidized vegetable oil (rice bran, canola, and soybean). Thus, it was concluded that QSPR modeling and exploratory analysis show potential for screening catalysts for oleochemical carbonate synthesis.