The Incorporation of Safety and Health Aspects as Design Criteria in a Novel Chemical Product Design Framework

The recent advances in computer-aided molecular design (CAMD) enabled researchers to design molecules/mixtures that meet a set of desirable properties specified by the customers. Typical target properties of a CAMD problem are the thermodynamic properties and important physicochemical properties. However, it is important to incorporate safety and health aspects into CAMD to ensure that the generated molecule does not cause harm and health-related risks to the consumers. In this work, a novel framework has been presented to integrate both safety and health aspects into the CAMD framework. The safety and health indexes have been developed based on molecular properties that have impact on these aspects. Each property is assigned with an index value depending on the degree of potential hazards, which can be estimated through different property prediction methods. The integrated methodology uses a multiobjective optimization method to consider physical properties along with safety and health indexes during the molecular design stage.