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 the optimal chemical product functionalities. In this work, a novel chemical product design methodology has been developed to integrate both safety and health aspects into the CAMD framework. In the integrated approach developed in this work, inherent safety and health are developed during the product design stage. For this, first all the properties related to safety and health performance of a molecule are identified. Then the assessment means (e.g. in term of scoring, penalty etc.) are identified. Each property is assigned with an index or penalty value in which the values are assigned based on the degree of potential hazards. However, the molecule with the best functionality may not necessarily exhibit a low penalty score. Therefore, a decision making has to be made on the trade-off between the functionality of the molecule and its inherent safety and health level. In this work, a novel fuzzy optimization based algorithm has been developed to ensure that a product that attains the desirable functionality will also meets the safety and health criteria defined by the designer.