Improving the sensitivity of safety and health index assessment in optimal molecular design framework

Abstract Due to the increasing public and media concerns over environmental and safety issues, many computer-aided molecular design (CAMD) works aimed to design safer chemicals that do not pose much harm to the surrounding community. The molecules can be examined using safety and health sub-indexes/parameters, which adopt a conventional index-based scoring profile that measures hazard level using molecular properties. However, the main shortcoming of this profile is the discontinuity of score at sharp property boundary, which distorts the comparison of hazard level among molecules. The main highlight of this paper is to smoothen the sub-index scoring profile in order to enhance the sensitivity of scores towards property values. A case study on solvent design for carotenoid extraction has been carried out with the presented methodology. From the results, the smoothing of sub-indexes prompts the CAMD programming to be more sensitive in selecting molecule that offers inherently safer and healthier performance.