UMass EWRE Program

Chemical Data & Property Estimation

Data Bases with Physical, Chemical, Biological and Toxicological Properties for a Wide Range of Chemicals of Environmental Significance.

These tools are heavily based on parameter estimation algorithms such as structure activity relationships (SARs). They must be used with caution as the accuracy cannot be assured especially if you are outside fo the predictive space (i.e., your chemical has properties that are not fully represented in the calibration data set). Whenever possible you should use actual measured values, rather than those estimated by these methods.

Physical, Chemical & Ecological Properties

Estimation Program Interface (EPI) Suite is a Windows-based set of physical/chemical property and environmental fate estimation programs. It uses a single input to run the following estimation programs:

Ecological Structure Activity Relationships (ECOSAR) program can estimate a chemical's acute and chronic toxicity to aquatic organisms such as fish, aquatic invertebrates, and aquatic plants. It uses Structure Activity Relationships (SARs) encoded into a public-domain program that can be downloaded from the ECOSAR website. Its internal database includes a range of physical properties that are reported along with the toxicity results.


Persistence, Bioaccumulative and Toxic (PBT) Profiler uses a range of models to estimate partitioning among water, soil, sediment and air as well as half-lives for the compounds of interest in those phases. It will also provide values for bioconcentration factor and fish toxicity. This is an on-line tool supported by the US EPA.


Human Health

Integrated Risk Information System (IRIS). This a US EPA database with information for more than 550 chemical substances on human health effects that may result from exposure to various substances in the environment. This database is normally searched on-line.

Agency for Toxic Substances and Disease Registry (ATSDR) Toxic Substances Portal. This site contains ATSDR's Toxicological Profiles, which are comprehensive reports on over 300 compounds, elements and chemical groups.