Design of an Emulsion-based Personal Detergent through a Model-based Chemical Product Design Methodology

An extended systematic methodology for the design of emulsion-based chemical products is presented. The methodology consists of a model-based framework involving seven sequential hierarchical steps: starting with the identification of the needs to be satisfied by the product and then adding one-by-one the different classes of chemicals, until a formulation is obtained, the stability of which as en emulsion is finally checked with appropriate models. Structured databases, appropriate pure component as well as mixture property models, rule-based selection criteria and CAMD techniques are employed together to obtain one or more candidate formulations. A conceptual case-study representing a personal detergent is presented to highlight the methodology.