Friday, February 11, 2011

EPA Updates EPI Suite Chemical Estimation Software

The USEPA has long made available a computer program called "EPI Suite," which allows users to estimate  physical-chemical properties, environmental fate, and aquatic toxicology for a variety of chemicals. These estimations allow for rapid screening level assessment of potential harm and of fate and transport in the environment, thus aiding in both research and development decision-making and identifying areas for more focused evaluation.  Now EPA has provided an updated version called EPI Suite v.4.10.  The new version adds several new features and links to other useful database resources.

The updated version of EPI Suite can be downloaded here.

EPI Suite now includes a structure drawing module that "allows users to draw chemical structures and generate SMILES notations for direct entry into EPI programs."  SMILES stands for "Simplified Molecular Input Line Entry Specification" and allows even the most complex structures to be entered as simply ASCII strings for evaluation. 

Additionally, the new version has a new button that can link to several free sources of information.  Key databases linked include:

(1) ECOTOX - The ECOTOXicology database is a source for locating single-chemical toxicity data for aquatic life, terrestrial plants and wildlife. ECOTOX was created and is maintained by EPA's Office of Research and Development.

(2) Fate Resource Pointers - The Fate Resource Pointer File contains internet links to 16 sources of information on environmental fate of chemicals.  It can be searched by CAS numbers, names and by a substructure drawing applet.

 (3) SPARC - SPARC Performs Automated Reasoning in Chemistry can calculate a variety of physical and chemical properties.  EPI Suite does not currently include a pKa (dissociation constant) estimation program, but SPARC has an excellent pKa program.  SMILES notation  entered into the EPI Suite Interface is automatically entered into SPARC’s SMILES entry box.

Also, EPI Suite data files are now available in two substructure searchable formats: ISIS/Base and SD.

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