Computer-aided design and solvent selection for organic paint and coating formulations

A methodology for product design of organic coatings is developed to help a formulator screen, modify, or design a paint formulation according to the desired functionality. The computer-aided product design (CAPD) method aims to improve and expand the current state of computer-aided coating formulation through a combination of databases and models capable of estimating various physicochemical properties. Additional paint-specific component interactions are considered, and new properties and estimation methods are included that better suit modern environmental, health, and safety-related considerations in the product design of paints. This work aims to provide a clear description of all property models, estimation methods, tools, and software used throughout the systematic framework. The solvent selection methodology is tested for several commercial paint formulations, using the original solvent mixtures to verify the results, while providing formulation alternatives to guide further experimental testing. For investigated case studies, the methodology provides both viable formulations and solvent selection alternatives. The suggested options can be used to retain key functionalities while lowering cost, substituting unwanted ingredients, or improving factors including health and safety, as indicated by lethal concentration, flash points, and biodegradability.