Chapter 3 CAMD using a linear GC-method for the prediction of pure component properties: Application to solvent selection

Abstract

This chapter highlights the application of a computer aided molecular design (CAMD)-based methodology for the design and selection of replacement solvents for the paints and ink industry. CAMD is applied in a set of property targets, where the molecules that match the desired property targets, are determined. The target properties of the replacement solvents are estimated by methods based on the Group Contribution (GC) concept. This is an important feature for most CAMD-based methodologies as the same groups are used to generate and describe the molecular structures. CAMD-problem for solvent replacement is formulated and solved as a mathematical programming (optimization) problem, where the GC-based property models are considered as constraints. Solvent replacement problems are important for the solvent manufacturer (who would like to introduce new products) as well as solvent users. The GC concept is ideally suited for use within CAMD techniques, because it provides a wide application range at low-computational expense and reasonable-prediction accuracy.