商品化合物数据库

Existing commercial compounds database

现有化学物质名录中收录的化合物安全、环境和健康风险已知,可以直接进入实验室和进一步的工业实验,降低项目研究时间和经济成本。目前,名录中只含有CAS(登录)号等基本信息,无法满足功能化合物筛选的需求,我们根据中国、美国和欧盟的现有化学物质名录,进行数据挖掘、计算和二次加工,建立了商品化合物数据库(Existing Commercial Compounds Database,ECCD)。除了名录中的基本信息外,ECCD根据CAS号添加了表征化合物结构信息的mol文件,并在此基础上利用基团贡献法估算了化合物的物性信息,包括摩尔质量、熔点、沸点、密度、蒸气压、表面张力和黏度等,作为化合物筛选的基础信息。为了实现功能化合物的批量筛选,ECCD中还添加了分配系数、选择性、溶解能力和溶剂损失等描述相间行为的重要物理化学特征参数。此外,还可根据筛选目的的不同,以ECCD为基础,添加化合物的特定物性和功能数据,以满足特定功能化合物筛选的需求。为进行计算机辅助分子设计、材料表面设计和功能化合物结构设计等提供极大的便利。

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.