A novel chemical product design framework with the integration of safety and health aspects

Abstract Computer-aided molecular design (CAMD) technique is a powerful tool for the design of molecules that meet a set of desirable properties. In most of the CAMD problems, the molecular physical and thermodynamic properties are often selected as the target properties, while safety and health aspects were not taken into consideration. However, certain chemical substances may cause adverse effects to human's health after prolonged and repeated exposure. Therefore, in order to ensure that the generated molecule does not bring harm and health-related risks to the consumers, it is crucial to incorporate both inherent safety and health into the existing CAMD techniques. In this work, a novel chemical product design methodology has been developed to integrate both safety and health aspects into the CAMD framework presented by a single optimisation model. The measurement of safety and health indicators are based on the molecular properties that have impact on both of these aspects. Each property is assigned with an index or penalty value based on the degree of potential hazards. A molecule with a higher index value has a higher hazard level and vice versa. Hence, a molecule that satisfies the target properties and has a low penalty value will be selected as the most reasonable choice. This new approach ensures that a product that possesses the desirable properties, and at the same time meets the safety and health criteria, is produced. A case study on the solvent design for gas sweetening process has been carried out to determine the optimal molecule.