Chemical database replacement

Web in the life of the medicinal chemist. One may see the development of alerting services for the primary medicinal chemistry journals. The Web-based information search process could be replaced by a much more structured one based on metadata, derived by automated processing of the original full-text article. To discover new and potentially interesting articles, the user subscribes to the RSS feeds of relevant publishers and can simply search the latest items that appear automatically for keywords of interest. The article download is still necessary, but it may be possible for the client software to automatically invoke bibliographic tools to store the found references. Another application of the Chemical Semantic Web may be as alerting services for new additions to chemical databases where users get alerts for the new additions of structures or reactions. 

Mining for Context-Sensitive Bioisosteric Replacements in Large Chemical Databases... 

There is also a growing number of specialized databases available on specific topics such as CEC Replacement, effluents and pesticides, environmental chemical data, etc. These are usually on CD-ROM or floppy disk (3). 

The implementation of the Montreal Protocol, the Clean Air Act, and the Pollution Prevention Act of 1990 has resulted in increased awareness of organic solvent use in chemical processing. The advances made in the search to find green replacements for traditional solvents have been tremendous. With reference to solvent alternatives for cleaning, coatings, and chemical reaction and separation processes, the development of solvent databases and computational methods that aid in the selection and/or design of feasible or optimal environmentally benign solvent alternatives for specific applications have been discussed (Sherman et al., 1998). 

LOAEL where a NOAEL is not available, and database deficiencies. Lack of reproductive and developmental toxicity data is often used as a basis for including a database uncertainty factor. The default value for any one uncertainty factor is 10, but this may be reduced depending on the confidence in the data or information that provides assurance of reduced intra- or interspecies variability (Renwick et al., 2000). As noted above, chemical-specific data on toxicokinetics and toxicodynamics may be used to replace part or all of these uncertainty factors, and this strategy has been used by WHO/IPCS (IPCS, 1994, 2004b, 2005). 

The analytical data (spectra) for each chemical available in the OCAD for each technique varies from single to multiple entries. It is quite common to find at least three MS spectra for particular widely known scheduled compounds. This has several advantages, for instance, if on-site data is requested, there is a range of choice of data to choose from. Spectra acquired from different instruments or conditions can be selected to suit the scenario of an inspection. As the database grows, however, analytical data determined to be redundant or of low quality maybe replaced. 

Module 6 (Interpretation) reflects, in the form of a Classification/Action Matrix as in figure 5,3, the changes and additions to the classification scheme as described earlier under module 4 for HCl ( permanent capacities ) the most effective action will be Selection as a sixth class of management action for HC2 ( temporary capacities ) the most obvious action would be Motivation (see section 5.4). When Exxon Chemical s new worldwide Safety Management Guidelines will have been approved, their codes will replace those listed above the columns of the Classification/Action Matrix in order to improve the communication possibilities with other databases of the company. 

At the time of writing of this chapter, InChIKey is a very new format. However, once it starts to gain support in chemical software and online databases, it will have the potential to replace conventional registry numbers and provide a standardized, easy to use chemical identifier that is based solely on the molecular structure. 

Haubertin, D.Y. and Bruneau, P. (2007) A database of historically observed chemical replacements. Journal of Chemical Information and Modeling, 47, 1294—1302. 

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