Program Modifications & New Features in v4.11(November 2012):
• The SMILECAS database is now available.
EPI Suite v4.11 has a new Internet download link to the SMILECAS Database in various formats, at http://esc.syrres.com/interkow/SmileCas.htm
Six links are now included.
(1) Fate Resource Pointers - The Fate Resource Pointer File ( http://esc.syrres.com/fatepointer/search.asp) contains internet links to a variety of sources of information on environmental fate of chemicals. It can be searched by CAS numbers, chemical name, SMILES, and by a substructure drawing applet.
(2) SPARC - SPARC (SPARC Performs Automated Reasoning in Chemistry)( http://ibmlc2.chem.uga.edu/sparc/) 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.
(3) PBT Profiler - The PBT Profiler ( http://www.pbtprofiler.net/) uses a subset of P2 Assessment Framework computer-based tools to help identify chemicals that potentially may persist, bioaccumulate, and be toxic to aquatic life, i.e., PBT chemicals. The PBT Profiler was designed to help interested parties voluntarily screen chemicals for persistence, bioaccumulation, and aquatic toxicity characteristics when no experimental data are available.
(4) University of Minnesota Biocatalysis-Biodegradation Database - The University of Minnesota Biocatalysis/Biodegradation Database ( http://umbbd.ethz.ch)includes a searchable database of microbial biocatalytic reactions and biodegradation pathways. In addition, the website includes a Pathway Prediction System (PPS) that predicts plausible pathways for microbial degradation of chemical compounds.
(5) USEPA ACToR - The Aggregated Computational Toxicology Resource (ACToR) ( http://actor.epa.gov/actor/faces/ACToRHome.jsp;jsessionid=27F3DEFC0B7856AFD4712A6B5212EE7E) is EPA's online warehouse of all publicly available chemical toxicity data and can be used to find all publicly available data about potential chemical risks to human health and the environment. ACToR aggregates data from over 1000 public sources on over 500,000 environmental chemicals searchable by chemical name, other identifiers and by chemical structure.
(6) OECD eChemPortal - eChemPortal ( http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en) provides free public access to information on chemicals such as physical & chemical properties, ecotoxicity, and environmental fate.
• EPI Suite v4.11 includes the latest version of ECOSAR, v1.11 (Sept 2012).
• The dermal penetration program DERMWIN has been updated to expand user input options for variables used to calculate Dermal Absorbed Dose (DAD).
EPI Suite™can be downloaded and installed using Download EPI 4.11