Organic and Pharmaceutical Subcommittee Agenda and Minutes
Organic and Pharmaceutical Subcommittee
March 19 Wednesday 2003, 11:00 AM
Chair: David Rendle stood in for Greg Stephenson
Conference Room D, ICDD Headquarters
The approval of last year minutes was deferred, due to difficulty in locating them at the time.
John Faber reported that PPXRD-2 was very successful with 60 attendees. The symposium was held at the Concordville Inn and the workshop was held at ICDD Headquarters. ICDD intends to host PPXRD-3 in 2004. Tony DeCamp suggested that we hold PPXRD-3 with one of the pharmaceutical regional meetings, perhaps with AAPS in New Brunswick area where there is a large concentration of pharmaceutical companies. Tony also mentioned that AAPS, and ACS, and most other pharmaceutical conferences have workshops for their satellite meeting, where the potential audiences will be present, in the D.C. area. Tony suggested that we carry the torch for polymorphism as this is a major concern in the pharmaceutical industries. Jim Kaduk mentioned that we probably would need to arrange PPXRD-3 far in advance if it is to be part of the AAPS meeting. Cyrus Crowder suggested web casting as a possibility. John asked the members to give suggestions about the location during this meeting or later.
Suri Kabekkodu gave an update on the calculated CSD patterns. The discrepancy in the number of entries included in PDF-4/Organics and the number of incoming patterns from CSD was due to an editorial backlog at the ICDD. Inclusion of patterns requires technical decisions and considerable data checking. PDF-4/Organics used Version 5.18 CSD. V 5.18 CSD has 201,000 entries with 26,000 definite "insufficient information for the calculation" and 49,000 possible "requires closer editorial review before calculation". The total number of entries in the PDF-4/Organics is 147,000. The V 5.24 CSD has 279,000 entries. The 49,000 "possible entries" will be re-examined along with the new entries in V5.24 CSD. Suri Kabekkodu mentioned that most problems associated with the CSD patterns missing from PDF-4/Organics were due to disorder.
Jim Kaduk stated that since the PDF-4/Organics is only half of the product compared to CSD, maybe a task group could help out on editorial issues for the missing compounds.
John Faber suggested that we spell out a well-defined task and the duration
to accomplish it.
Suri Kabekkodu mentioned that the committee could help to speed up the process of solving the disorder problem.
John Faber suggested that ICDD will place the disordered patterns in different categories and then give them to the editors.
Peter Varlashkin mentioned that we not might be able to solve problems existing in the old patterns. However, we can contact the authors to get more information for new patterns.
Tim Fawcett pointed out that there is a relationship between the amount of income from the product and the amount of editorial efforts. Critical materials such as drug activity materials have high priority. We will publish them if the subcommittee members can flag them. There are a number of issues that needs subcommittee members' input:
- The are a large number of entries in the database.
- The Organic database does not have a good subfile structure.
- We need to define the categories first.
- We need editors to populate the subfile categories.
- We need an authoritative source of excipients.
- Do we need all polymorphs or just the excipient polymorphs currently used in the pharmaceutical industry?
- If we only want to flag the currently used excipient polymorphs, then we need to know what kind of polymorphs they are.
Jim Kaduk mentioned that we would have half a million compounds in the database in five years.
Cyrus Crowder raised the question about whether we want to have SiO2 in the organic database.
Tim Fawcett informed the subcommittee that the Full File does not have CSD data and the Organic File does not have all the inorganic data as a result of the contract between ICDD and CCDC.
Peter Varlashkin stated that pharmaceutical industries would like to have the inorganic data too.
Tim Fawcett mentioned that a task group should decide the usability of the database by defining the type of substances that would be useful in the Organic Database.
Note from Tim Fawcett: Inorganic materials common in organic and pharmaceutical processing will be added to the PDF-4/Organics.
Tim Fawcett stated that the RDB is good at searching/extracting functional items such as solubility and melting point.
David Rendle showed a list of classifications as used in the publication "Structure Reports."
Tim Fawcett mentioned that if we voted on yes to use this list, we would have to check on the contract with CCDC to ensure that we stay within the legal constraints of our contract.
Motion I (Varlashkin/Rotella) - drop the Detergent Subfile category flag.
Motion II - (Varlashkin/DeCamp) We will use the USP excipient list as the primary source to identify the excipients in the ICDD database. Votes: 8-0-0
Peter Varlashkin mentioned that the USP NF Grades and Standards are not exactly the same crystalline form.
Tim Fawcett mentioned that we would like to include polymorphs