Abstract: The compounds in the existing chemical substance inventory, with known safety, environmental, and health risks, can be easily obtained and be tested in laboratories and further industrial experiments, reducing project research time and economic costs compared with new compounds. At present, the inventories only contain basic information of substance such as CAS numbers, which can not meet the needs of functional compound screening. We establish a commercial compound database (Existing Commercial Compounds Database, ECCD), by processing the compounds data contained in the existing chemical substance inventories in China, United States and European Union to get additional information. For example, a mol file that characterizes the structure information of the compound is collected via its CAS registration number. Further we estimated the physical properties of the compound using the group contribution method, including molar mass, melting point, boiling point, density, vapor pressure, surface tension, and viscosity, serving as basic information for compound screening. Furthermore, in order to realize the batch screening of functional compounds for extract purpose, specific physical and chemical characteristic parameters such as partition coefficient, selectivity, solubility, and solvent loss, which describe the behavior between two liquid phases, have been added to ECCD. It should be noted, for the different screening purposes, specific physical properties and functional data of compounds should be added to ECCD to meet the specific screening needs. Thus it provides great convenience for computer-aided molecular design, material surface design, and functional compound structure design.
Keywords: chemical substances inventory ; commercial compounds; physical property data; compound screening