Quantitative review and delivery of reliable physical property data: development of DIPPR ® Environ 2001™ database and estimation software

Abstract

The goal of American Institute of Chemical Engineers Design Institute for Physical Property Data (AIChE DIPPR ®) Project 911 has been to develop a comprehensive database of physical properties for chemicals that are regulated by various agencies of the United States government, and are important to the chemical process industry. Project 911 collects and quantitatively reviews environmental, safety and health (ESH) data for over 1000 chemicals and 56 physical properties. Project 912 analyzes and uses published estimation methods and develops new algorithms to generate predicted values where experimental data do not exist. Physical properties within Project 911 include aqueous solubility, octanol–water partition coefficients, vapor pressure, aquatic toxicity, bioconcentration factor, flash point, and activity coefficients at infinite dilution. Data are reviewed qualitatively for purity of chemicals and type of experiment, reported precision of measured data, and agreement with other investigators. An extensive quantitative review of the Project 911 database uses statistical quality control (SQC) techniques, where individual data points are compared to the highest rated data value from the qualitative review. The SQC review also tests data values using thermodynamic relationships. Recommended data values and estimation techniques are delivered to the user by a new Visual Basic™ software product, Environ 2001™. Results to date show an error rate of 1.5% for nearly 130,000 data values in the Project 911 database.