There is a lack of knowledge about bridging the gap between the length and time scales of multiple phenomena related to transport across skin layers and structural changes in skin proteins (collagen, elastin, etc.). The embodiments herein provide a method and system for insilico design and testing of formulations using a physiochemical skin model, which provides a technical solution of integrating expertise in molecular modelling and macroscopic modelling techniques to provide a complete solution for formulation design. The present disclosure integrates phenomena's happening at different length and time scales using molecular, microscopic and macroscopic modelling techniques. The present subject matter incorporates expertise in diverse modelling techniques such as molecular modelling and macroscopic modelling and knowledge about bio-molecular systems and mechanical characterization of materials.