AIChE DIPPR®
DIPPR ESP®PROJECT DESCRIPTION

ENVIRONMENTAL AND SAFETY PROPERIES

Revision Date: December 1, 2007

Project Investigators: 

Tony Rogers / David Zei   
Michigan Technological University    Phone: 906-487-2210 / 906-487-2362
1400 Townsend Drive     FAX:   906-487-3213
Houghton, Michigan 49931-1295  e-mail:  tnrogers@mtu.edu  / zei@mtu.edu 

Steering Committee Co-Chair:   

Catherine A. Barton
E.I. DuPont de Nemours & Company 
1007 Market St.
Brandyone Building Room 943  e
Wilmington, DE 19898-0001

Martin Schiller
E.I. DuPont de Nemours & Company 
Frielinghauser Str. 5
Hamm, Germany D-59071     

Project Definition and Purpose

The goal of the DIPPR® ESP Project is to expand and improve our existing database of critically evaluated properties of regulated chemicals and other chemicals of interest to the sponsors.  The database is intended to support engineering and regulatory calculations and, when used in conjunction with the estimation protocols initiated through DIPPR® Project 912, and extended therefrom, to predict properties not readily available from the literature.  The primary deliverable to project sponsors is an evaluated, structured ESP (Environmental and Safety Properties) database in MS Access format.  The focus of Project DIPPR ESP is on the following items:

• Add a limited amount of new data (approximately 15 chemicals per year) and update the database for existing chemicals.
• Help promote both the research and products of DIPPR ESP to new interests here and overseas.
• Perform Statistical Quality Control checks on the database every second year.
• Continue to populate the database with new and existing literature sources available to DIPPR ESP and MTU.
• Provide back-up support for development of software and an online database through beta testing, recommending estimation procedures, and providing data assistance.
• Fill gaps in the database, as well as expand data records, using data from Project 801 through the contractor exchange agreement.
• Continue to perform maintenance on the data by verifying the quality of the data and double-checking the fields within the database for grammatical errors and other inconsistencies.
• Perform routine data extractions from the 801 database and download this new data into the ESP database.
• Develop synergistic relationships with organizations sharing the same physical property interests as DIPPR ESP.

The attached Appendix lists the Environmental and Safety properties studied in DIPPR ESP along with a brief description of each property and the standard units used to report the property.

The DIPPR ESP database is based on over 40 cumulative years of DIPPR data work at Penn State University, Brigham Young University, and Michigan Technological University. 

Among the projects currently under the auspices of DIPPR®, DIPPR ESP occupies an important role in identifying and compiling property data and estimates in the Environmental and Safety arenas.  This DIPPR project is unique in being able to fill the knowledge gaps experienced by U.S. industry for ESP data.  The economic consequences of Agency decisions can be extremely large.  It is imperative that the correct property values of trace chemicals be determined and accepted through critical evaluations. DIPPR ESP enlists the assistance of its sponsoring companies to adjust the project's direction annually, to focus on their pressing chemicals and property needs.

The project's database has been designed to deliver project results in a convenient format.  As sponsor membership has changed over the period of the project's inception until now (i.e., 1991-2007), the project's property and chemical emphasis has shifted to aqueous environmental properties.  This responsiveness to sponsors' needs remains a significant strength of DIPPR ESP.

DIPPR ESP intends to maintain its base funding from a core group of committed sponsors (which is expected to grow) and supplement this funding through strategic partnerships and special projects.   It is currently a separately-funded “elective” DIPPR project providing interested, committed sponsors with key data not addressed by other DIPPR efforts (such as the Project 801 "common" project that comes with DIPPR general membership).  To remain viable, DIPPR ESP is pursuing funding and technical partnerships with a variety of DIPPR's sister organizations, such as the American Chemistry Council (ACC), AIChE's Center for Waste Reduction Technologies (CWRT), U.S. Department of Homeland Security (DHS), the Dow Chemical Company, Center for Chemical Process Safety (CCPS), and interested petrochemical companies abroad.

The sister organizations have common interests in overlapping chemicals and properties, so we in DIPPR ESP view it as our responsibility to standardize such data so that the various partnering organizations (and government agencies) will adopt and use a common, thermodynamically consistent dataset.  Harmonization of data and reliable property estimation are recurring themes in our discussions with industry, and we feel an emphasis on these areas will have strong appeal for current and potential DIPPR ESP industrial sponsors. 

An example of past successful cooperation with ACC is DIPPR ESP’s work to provide a critically evaluated database of aqueous Henry's law constants to support regulatory decisions being made by the U.S. EPA.  Henry’s constant data for 183 compounds have been added to the Federal Registry via this route.

Future partnering relations may include individual companies with special data needs, major data centers such as TRC/NIST, other universities, and other industry groups and/or measurement laboratories.  We also hope to continue and further develop the relationship between the Technical Data Committee of the American Petroleum Institute (API) and the MTU researchers.
 
Data needs under the European REACH protocols are expected to attract additional project sponsors, and represent a marketing opportunity for marketing ESP data and software.  Royalty returns from software sales and data licensing are critical to Project ESP’s future.  Ongoing initiatives include:

• Partnering with BYU to develop an ESP version of the DIADEM data display interface used by Project 801.
• Discussions with Knovel about offering an online subscription to ESP data.
• Discussions with API and EPCON International about featuring ESP data in API’s Technical Database Software.

Budget

Calendar Year 2008.  Based upon information currently in hand, the projected 2008 Budget for the project is as follows (subject to change before Jan. 1, 2008):

  Sponsor “Elective” Support to DIPPR ESP $42,500
   
  Annual Budget to MTU     $40,000

  Loan Payback to DIPPR Administrative Committee   $  5,000  
for custom DIADEM Interface to display DIPPR ESP data.

Deliverables and Schedule 

The 1084 chemicals in the DIPPR ESP database have been selected over the project’s history from a variety of sources: the 1990 Clean Air Act Amendments (CAAA), the Occupational Safety and Health Administration (OSHA), the Risk Management Program (RMP), and sponsor-selected chemicals determined annually.  Literature sources, in November 2007, number in excess of 8553 articles.  The full compilation of data for 57 properties totals over 218,000 individual data points. 
 
Below is a year-by-year summary of Project 911-2 accomplishments since mid-2001, when Phase 2 of Project 911-2 was initiated.  The current “Project ESP” name was sponsor-selected in 2006.
 

 
2001 (Pre-Start-Up)

• Completed data entry and SQC data evaluation review for 1011 chemicals and 56 properties, inherited from Project 911-1.
• Determined the extent of data gaps and prepared initial estimations using DIPPR Project 912 recommended methods.
• Compared DIPPR Project 911-1 data to electronic compilations from Cambridge™ Software (e.g., ChemDrawâ and MolSuiteâ).
• Continued efforts to produce a hardcopy (print) version of the database for publication.

2002 (First Year)

• 15 new chemicals added to the database, based on sponsors’ suggestions and availability of data.
• New literature data were evaluated and processed into the database.
• Additional f(T) correlations were developed and tested for the new chemicals added to the database. 
• Reliability of group contribution property predictions was improved.  
• Gaps in the database for existing chemicals were partially filled with literature data and estimations.

2003 (Second Year)   

• 15 new chemicals were added to the database, based on sponsors’ suggestions and availability of data.
• Filled gaps in the database with literature data and estimations.
• ENVIRON Version 2.0 released for commercial sale by EPCON International.
• R&D efforts for ENVIRON Version 3 initiated.

2004 (Third Year)

• 17 new chemicals were added to the database, based on sponsors’ suggestions and availability of data.
• Filled gaps in the existing database with literature data and estimations.
• Applied updated Statistical Quality Control (SQC) methods to critically evaluate literature data and estimations.
• Harmonized and coordinated project deliverables with “sister” organizations: API and ACC/CWRT.
• Enhanced the structure-property estimation module for EPCON’s software product. Assisted in developing and testing advanced features of EPCON’s software product.

2005 (Fourth Year)

• 15 new chemicals were added to the database based on sponsors’ suggestions and availability of data.
• Filled gaps in the existing database with “new” literature data and estimations.
• Continued to harmonize data where literature sources conflict.
• A proposal to the Department of Homeland Security (DHS) was submitted to use the project data in emergency response situations.
• Continued to promote DIPPR ESP and its database to potential sponsors, e.g., Dow Chemical and petrochemical companies.
• Developed data exchange plan to obtain dielectric constant data from Project 801.

2006 (Fifth Year)

• Added 9 new chemicals to the database based on sponsors’ suggestions and availability of data.
• Added selected properties to the database. Sponsor inputs and support will be part of the consensus-building approach to expansion of the property list.
• Filled gaps in the existing database with “new” literature data and estimations.
• Applied updated Statistical Quality Control (SQC) methods to critically evaluate literature data and estimations.
• Continued to provide database updates and data support to third-party software developers (Knovel Corporation, EPCON International, etc.), as directed by the project Steering Committee.
• Supported development of a customized Project 801 DIADEM software interface to incorporate the DIPPR ESP database.
• Promoted DIPPR ESP and its database to potential sponsors and purchasers.
• Incorporated Project 801 dielectric constant data into the DIPPR ESP database.

2007 (Sixth Year)

• Began a Level 2 Statistical Quality Control (SQC) check of the database.
• A solubility units conversion program was written to convert literature values with any units or degree of water miscibility to default units of ppm(wt).  This will facilitate a quality comparison of solubility data.
• Continued the editing process of the comments field in the database for all grammatical, punctuation, etc. errors.
• Performed another Project 801 data extraction from the September 2007 Project 801 release.
• Added two new chemicals to the database (2007 Chemical List).
• Collected data for the 2006 Chemical List, and earlier lists, for chemicals and properties for which no data were previously available in ESP.
• Completed matrix model (data records filled) from the ESP database.

2008+ (Seventh Year Onwards)

• Add sponsor-chosen chemicals (up to 15) to the database and begin data collection efforts.
• Perform a Level 2 Statistical Quality Control (SQC) check of the full database by fall 2008.
• Update the DIPPR® ESP webpage hosted at MTU.
• Identify chemicals with a melting point above 25°C to check whether properties (V.P, Henry’s Constant, etc.) are reported for the chemicals’ natural state at 25°C.
• Add a “Solid”, “Liquid”, and “Gas” identifier to the database to specify the natural state of each chemical at 25°C and 1 atm.
• Continue editing the comments field in the database to correct errors.
• Populate the ESP database with Henry's Law Constant estimates using bond contribution and group contribution methods programmed in MTU’s Automated Molecular Substructure Searching algorithm, AMSS. 
• Fill in missing SMILES strings in the ESP database using Syracuse Research Corporation’s SMILECAS.db resource.
• Assist software interface developers with database-related issues and questions.

Deliverables

• Progress presentations to the Project ESP Steering Committee at 10 monthly teleconferences and the Fall AIChE Meeting.
• Sponsor release of the database at the Fall AIChE Meeting.
• Quarterly progress reports to coincide with the AIChE payment schedule to MTU.
• Bi-annual updates of the database completion matrix.

 
APPENDIX:
DIPPR ESP Property Table