Program Modifications & New Features in v4.10:
• EPI Suite v4.10 Structure Drawing Program
The EPI Suite v4.10 Interface Program and the individual EPI Estimation programs now include a structure drawing module that allows users to draw chemical structures and modify structures to generate SMILES notations for direct entry into the EPI programs.
• Data Files Available in Substructure Searchable Formats
The EPI Suite data files are files containing the experimental data sets used to derive and validate program methodologies or test program accuracy. In EPI Suite v4.10, the data files were available in either the appendices of the individual program help files or via internet download from http://esc.syrres.com/interkow/EpiSuiteData.htm
These data files are still available from the address above, but in EPI Suite 4.10 they are also available in two substructure searchable formats, ISISTM/Base and SD File format, from http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm
• EPI Links: Fate Resources, ECOTOX, SPARC
The EPI Suite v4.10 Interface includes a button that provides internet links to several free sources of additional information. The three principal links are to
(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 the U.S.EPA, Office of Research and Development (ORD).
(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.
EPI Suite™can be downloaded and installed using Download EPI 4.10