Molecularly imprinted polymers (MIPs) are smart materials that are designed for the purpose of pre-concentration and enhancing selectivity in the extraction and quantification of organic and inorganic analytes from many complex matrices such as blood, urine and wastewater. The properties of MIPs that include re-usability, chemical and mechanical stability are in line with green chemistry concepts. However, in most cases, the reagents used in the synthesis of MIPs are known to be hazardous. Occasionally, the synthetic procedure for the generation of MIPs is repeated several times before the desired product is achieved. Such repeated experiments result in massive solid and liquid waste generation which end-up in contradiction with the green chemistry viewpoints. In this paper, the applications of computational tools for the selection of reagents that are suitable for the synthesis of MIPs are reviewed. Also, the purpose of this review is to give insights on the rational design of MIPs with the view of addressing the environmental impact caused by the generation of unsuccessful imprints. Furthermore, it has been observed that in recent years, MIPs that are synthesized with environmentally friendly monomers emerged significantly and wide applications of such reagents are expected in the coming years. Moreover, in this paper the greener applications of MIPs such as miniaturized techniques are also discussed.

分子印迹聚合物（MIP）是智能材料，旨在从多种复杂基质（如血液，尿液和废水）中进行预浓缩并提高对有机和无机分析物的提取和定量的选择性。MIP的特性包括可重复使用性，化学和机械稳定性，这符合绿色化学概念。然而，在大多数情况下，已知用于合成MIP的试剂是有害的。有时，在获得所需产品之前，会多次重复生成MIP的合成步骤。这样的重复实验导致大量固体和液体废物的产生，最终与绿色化学观点相矛盾。在本文中，综述了计算工具在选择适合于MIP合成的试剂方面的应用。此外，本次审查的目的是为了对MIP的合理设计提供见解，以期解决因打印不成功而引起的环境影响。此外，已经观察到，近年来，与环境友好的单体合成的MIP显着出现，并且预期在未来几年中这种试剂的广泛应用。此外，在本文中还讨论了MIP的绿色应用，例如小型化技术。这篇综述的目的是为了对MIP的合理设计提供见解，以期解决由不成功的印记的产生所造成的环境影响。此外，已经观察到，近年来，与环境友好的单体合成的MIP显着出现，并且预期在未来几年中这种试剂的广泛应用。此外，在本文中还讨论了MIP的绿色应用，例如小型化技术。这篇综述的目的是为了对MIP的合理设计提供见解，以期解决因打印不成功而造成的环境影响。此外，已经观察到，近年来，与环境友好的单体合成的MIP显着出现，并且预期在未来几年中这种试剂的广泛应用。此外，在本文中还讨论了MIP的绿色应用，例如小型化技术。