Abstract: The compounds in the existing chemical substances inventory, with known safety, environmental, and health risks, can be easily accessed in laboratories and be further tested for industrial experiments, with less project research time and economic cost compared with new compounds. At present, the inventories only contain basic information of substances, such as CAS numbers, which cannot meet the needs of functional compound screening. We established the Existing Commercial Compounds Database (ECCD) by extracting and processing the compounds data contained in the existing chemical substances inventories in China, United States and European Union. In addition to the basic information, a mol file that characterizes the structure information of the compound is collected in the ECCD in accordance with the CAS registration numbers. On this basis, we adopted group contribution method to estimate the physical properties of the compound, including molar mass, melting point, boiling point, density, vapor pressure, surface tension, and viscosity, which serve as the basic information for compound screening. Furthermore, in order to realize the batch screening of functional compounds, specific physical and chemical characteristic parameters for the description of the behavior between two liquid phases, such as partition coefficient, selectivity, solubility, and solvent loss, have been added to the ECCD. It should be noted, for the different screening purposes, specific physical properties and functional data of compounds were also added to the ECCD to meet the needs of screening specific function compounds. Thus the database can greatly facilitate the computer-aided molecular design, material surface design, and functional compound structure design, etc.
Keywords: chemical substances inventory; commercial compounds; physical property data; compound screening