Organic structure determination chemical data base

Module 1, Determination of Chemical and Structural Information on the Sample. The task of Module 1 is to provide non-chromato-graphic data for analytes prior to specification of the chromatographic method. Data bases have been developed for pK values of organic molecules, isoelectric points of proteins, and fluorescence spectral properties of organic molecules. 

For general references including methods of determination of pK, and data for both acids and bases see J F King, in Elucidation of Structures by Physical and Chemical Methods, Vol 1 (Ed K W Bently) Technique of Organic Chemistry, Vo 9), Interscience, New York, 1963, Chapter 6, pp 318-401, H C Brown, D H McDaniel and O Hafiiger in Determination of Organic Structures by Physical Methods, Vol 1 (Ed E A Braude and F C Nachod), Academic Press, New York, 1955, Chapter 14, p 567... 

To determine the industries likely to use a chemical, the Kirk-Othmer Encyclopedia of Chemical Technology, the Organic Chemical Producers Data Base, and the National Occupational Hazard Survey may be of help. This last source represents the only comprehensive industrial exposure survey. Under its mandate in the Occupational Safety and Health Act of 1970, NIOSH conducted a two and a half year statistically structured survey of United States workplaces to determine the levels of chemicals, trademark products, or physical agents to which workers were being exposed by job title. The Inventory of Chemicals in Commerce recently assembled by EPA s Office of Toxic Substances also contains data on chemical production by site as well as a coded production volume. EPA can also use Section 8 of TSCA to collect chemical use data, but has not done so to date. 

A9.5.2.4.1 For organic substances experimentally derived high-quality Kow values, or values which are evaluated in reviews and assigned as the recommended values , are preferred over other determinations of Kow. When no experimental data of high quality are available, validated Quantitative Structure Activity Relationships (QSARs) for log Kow may be used in the classification process. Such validated QSARs may be used without modification to the agreed criteria if they are restricted to chemicals for which their applicability is well characterized. For substances like strong acids and bases, substances which react with the eluent, or surface-active substances, a QSAR estimated value of Kow or an estimate based on individual -octanol and water solubilities should be provided instead of an analytical determination of Kow (EEC A.8., 1992 OECD 117, 1989). Measurements should be taken on ionizable substances in their non-ionized form (free acid or free base) only by using an appropriate buffer with pH below pK for free acid or above the pK for free base. 

DENDRAL uses a set of rule-based methods to deduce the molecular structure of organic chemical compounds from chemical analysis and mass-spectrometry data. This process includes detecting structural fragments, generating structural formula from these fragments, and verifying it by determining the correlation between... 

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