Program Modifications & New Features in v4.0:

• Core methods: update data sets and re-regress; add new properties

• Transparency: provide more information on methodology; validation; statistics; model domain

• Functionality: update user interface; add features

Core methods

• Bioaccumulation (BCFBAF^TM)

– Re-regressed log K_OW-based BCF model in BCFWIN^TM with an updated and improved training set

– Added Arnot-Gobas bioaccumulation model, which estimates BCF and BAF for three trophic levels

– Developed a fragment-based estimation model for fish metabolism rate

– Renamed program BCFBAF^TM to reflect expanded scope of bioaccumulation potential estimation

• Soil and sediment sorption (KOCWIN^TM)

– Re-regressed molecular connectivity-based model in PCKOCWIN^TM with a much larger training set

– Added estimation of log K_OC from log K_OW (traditional method), using the same updated training set

– Renamed program KOCWIN^TM

• Hydrolysis (HYDROWIN^TM)

– Half-life for organophosphorus compounds now estimated quantitatively, including rate constants for acid-catalyzed, base-catalyzed, and neutral hydrolysis

– Added automatic recognition from SMILES for many new chemical classes for which hydrolysis may be significant, such as carbamates

– For many of the automatically recognized classes, measured half-lives are provided for selected chemicals in that class, which should help the user in developing qualitative half-life estimates

Transparency

• All Help files (User guides) have been updated with a new format and expanded content

– The new format has a hyperlinked index and other features that improve navigation

– Expanded content includes more information on methodology and separate sections on domain, accuracy and validation for most models and programs

– Information on model domain includes maximum fragment counts, numbers of training set chemicals containing fragment, and minimum and maximum MWt for training set chemicals

– Information on validation varies with the program and includes detailed statistics for some. For others, where multiple independent studies have been done, brief summaries and references are provided

• Other transparency highlights

– Full citations for all works cited in Help files and all PHYSPROP^© sources

– More detailed description of the level III fugacity model (LevIIIEPI^TM) and its defaults

– More detailed discussion of the BIOWIN^TM models and origin of scaling factors for water/soil/sediment, which are used in the level III fugacity model. Found in the Fugacity Model Quick Guide, “Input Parameters” section

– New section on known shortcomings of the BIOWIN™ models

– More detailed description of the sewage treatment plant fugacity model (STPWIN^TM) and its defaults

– More detailed description of the volatilization from water model (WVOLWIN^TM) and its defaults

– Brief history of the SMILECAS file now provided: what it contains and why

– General discussion of temperature effects on various chemical and fate properties added to main EPI Suite^TM Help file

– Default OH radical and ozone concentrations clarified for AOPWIN™

– New section “Other Considerations” added to main EPI Suite™ Help file. Summarizes features available only when running individual programs (e.g. Experimental Value Adjusted methodology) and the comparison Henry’s Law constant display

– Warning added to the main screen “appropriate use and copyright” box, stating inorganics are generally outside the EPI Suite^TM domain

– Units clarified for selected model outputs; e.g. K_OC and BCF

– Some units conversions added; e.g. vapor pressure in Pa as well as mm Hg

Functionality

• User interface (EPI Suite^TM main screen)

– Redesigned to better reflect Windows^® operating environment

– Individual programs can now be launched directly from the main screen

– All results, and results for individual programs, can now be accessed via tabs on the main screen

– Results are also available in a separate window accessed via main screen button: easier viewing due to larger format

– The chemical structure can be entered by CAS number, SMILES or chemical name, all via entry boxes on main screen

– 2-D chemical structure automatically displayed on main screen; i.e. not in a separate window

• Results can be saved directly as Word or text files, location specified by user

• CAS registry number now provided with results

• Chemical structure entry by name (Name Lookup feature) added to the individual programs

• Ad hoc batch entry feature added. User can now select where results will be saved

• “Remove Metals” option added to BIOWIN™; allows user to choose to remove/not remove Na, K or Li. Most metal salts of carboxylic acids, phenols and alcohols are better evaluated as the free acid (or non-salt) for application of the correct fragment

• As input to the level III multimedia model, user can now select soil/sediment K_OC from either the molecular connectivity-based method (the default) or the log K_OW-based method (both derived from the KOCWIN^TM program)

• Undo button enhanced: function is now analogous to that in MS Word^®

EPI Suite™can be downloaded and installed using Download EPI 4.00

Program Modifications & New Features in v4.0:

• Core methods: update data sets and re-regress; add new properties

• Transparency: provide more information on methodology; validation; statistics; model domain

• Functionality: update user interface; add features

Core methods

• Bioaccumulation (BCFBAFTM)

– Re-regressed log KOW-based BCF model in BCFWINTM with an updated and improved training set

– Added Arnot-Gobas bioaccumulation model, which estimates BCF and BAF for three trophic levels

– Developed a fragment-based estimation model for fish metabolism rate

– Renamed program BCFBAFTM to reflect expanded scope of bioaccumulation potential estimation

• Soil and sediment sorption (KOCWINTM)

– Re-regressed molecular connectivity-based model in PCKOCWINTM with a much larger training set

– Added estimation of log KOC from log KOW (traditional method), using the same updated training set

– Renamed program KOCWINTM

• Hydrolysis (HYDROWINTM)

– Half-life for organophosphorus compounds now estimated quantitatively, including rate constants for acid-catalyzed, base-catalyzed, and neutral hydrolysis

– Added automatic recognition from SMILES for many new chemical classes for which hydrolysis may be significant, such as carbamates

– For many of the automatically recognized classes, measured half-lives are provided for selected chemicals in that class, which should help the user in developing qualitative half-life estimates

Transparency

– The new format has a hyperlinked index and other features that improve navigation

– Expanded content includes more information on methodology and separate sections on domain, accuracy and validation for most models and programs

– Information on model domain includes maximum fragment counts, numbers of training set chemicals containing fragment, and minimum and maximum MWt for training set chemicals

– Information on validation varies with the program and includes detailed statistics for some. For others, where multiple independent studies have been done, brief summaries and references are provided

• Other transparency highlights

– Full citations for all works cited in Help files and all PHYSPROP© sources

– More detailed description of the level III fugacity model (LevIIIEPITM) and its defaults

– More detailed discussion of the BIOWINTM models and origin of scaling factors for water/soil/sediment, which are used in the level III fugacity model. Found in the Fugacity Model Quick Guide, “Input Parameters” section

– New section on known shortcomings of the BIOWIN™ models

– More detailed description of the sewage treatment plant fugacity model (STPWINTM) and its defaults

– More detailed description of the volatilization from water model (WVOLWINTM) and its defaults

– Brief history of the SMILECAS file now provided: what it contains and why

– General discussion of temperature effects on various chemical and fate properties added to main EPI SuiteTM Help file

– Default OH radical and ozone concentrations clarified for AOPWIN™

– New section “Other Considerations” added to main EPI Suite™ Help file. Summarizes features available only when running individual programs (e.g. Experimental Value Adjusted methodology) and the comparison Henry’s Law constant display

– Warning added to the main screen “appropriate use and copyright” box, stating inorganics are generally outside the EPI SuiteTM domain

– Units clarified for selected model outputs; e.g. KOC and BCF

– Some units conversions added; e.g. vapor pressure in Pa as well as mm Hg

Functionality

• User interface (EPI SuiteTM main screen)

– Redesigned to better reflect Windows® operating environment

– Individual programs can now be launched directly from the main screen

– All results, and results for individual programs, can now be accessed via tabs on the main screen

– Results are also available in a separate window accessed via main screen button: easier viewing due to larger format

– The chemical structure can be entered by CAS number, SMILES or chemical name, all via entry boxes on main screen

– 2-D chemical structure automatically displayed on main screen; i.e. not in a separate window

• Results can be saved directly as Word or text files, location specified by user

• CAS registry number now provided with results

• Chemical structure entry by name (Name Lookup feature) added to the individual programs

• Ad hoc batch entry feature added. User can now select where results will be saved

• “Remove Metals” option added to BIOWIN™; allows user to choose to remove/not remove Na, K or Li. Most metal salts of carboxylic acids, phenols and alcohols are better evaluated as the free acid (or non-salt) for application of the correct fragment

• As input to the level III multimedia model, user can now select soil/sediment KOC from either the molecular connectivity-based method (the default) or the log KOW-based method (both derived from the KOCWINTM program)

• Undo button enhanced: function is now analogous to that in MS Word®

Local Navigation

• Bioaccumulation (BCFBAF^TM)

– Re-regressed log K_OW-based BCF model in BCFWIN^TM with an updated and improved training set

– Renamed program BCFBAF^TM to reflect expanded scope of bioaccumulation potential estimation

• Soil and sediment sorption (KOCWIN^TM)

– Re-regressed molecular connectivity-based model in PCKOCWIN^TM with a much larger training set

– Added estimation of log K_OC from log K_OW (traditional method), using the same updated training set

– Renamed program KOCWIN^TM

• Hydrolysis (HYDROWIN^TM)

– Full citations for all works cited in Help files and all PHYSPROP^© sources

– More detailed description of the level III fugacity model (LevIIIEPI^TM) and its defaults

– More detailed discussion of the BIOWIN^TM models and origin of scaling factors for water/soil/sediment, which are used in the level III fugacity model. Found in the Fugacity Model Quick Guide, “Input Parameters” section

– More detailed description of the sewage treatment plant fugacity model (STPWIN^TM) and its defaults

– More detailed description of the volatilization from water model (WVOLWIN^TM) and its defaults

– General discussion of temperature effects on various chemical and fate properties added to main EPI Suite^TM Help file

– Warning added to the main screen “appropriate use and copyright” box, stating inorganics are generally outside the EPI Suite^TM domain

– Units clarified for selected model outputs; e.g. K_OC and BCF

• User interface (EPI Suite^TM main screen)

– Redesigned to better reflect Windows^® operating environment

• As input to the level III multimedia model, user can now select soil/sediment K_OC from either the molecular connectivity-based method (the default) or the log K_OW-based method (both derived from the KOCWIN^TM program)

• Undo button enhanced: function is now analogous to that in MS Word^®