Uncertainty analysis on the integration of safety and health indexes in a chemical product design framework

Abstract

Computer aided molecular design (CAMD) techniques have been developed to design molecules/mixtures that meet a set of desirable properties set by the customers. Molecular physicochemical properties are often selected as the target properties during the design stage. the incorporation of safety and health aspects into CAMD is crucial to ensure that the generated molecule does not bring harm and health-related risks to the consumers. A chemical product design methodology has been developed to integrate both safety and health aspects into the CAMD framework. the measurement of safety and health indicators are based on molecular properties that have impact on both aspects. Each property is assigned with an index value depending on the degree of potential hazards. these properties can be estimated through property prediction method. The accuracy of the allocated index score is thus dependent on the accuracy of property prediction models. In this work, uncertainty analysis is carried out on the safety and health indicators to ensure that the allocated score better represent in inherent hazard of a molecule. A case study on solvent design for the gas sweetening process has been carried out by taking into consideration the uncertainties to determine the optimal molecule with reasonably low safety and health hazards level that also achieves the target properties.