A method and system for in-silico testing of actives on human skin is described. The present invention discloses a micro and macroscopic level model of the skins upper protective layer Stratum-Corneum. The invention presents a multi-scale modeling framework for the calculation of diffusion and release profile of different actives like drugs, particles and cosmetics through developed skin model using molecular dynamics simulations and computational fluid dynamics approach. The systems consist of a molecular model of the skin's upper layer stratum corneum and permeate molecules. The system also consists of a macroscopic transport model of stratum corneum. The transport model is used to generate the release profile of the active molecule.