Substance database

RTECS. 1989. Registry of Toxic Effects of Chemical Substances (database). U.S. Department of Health and Human Services, National Institute for Occupational Safety and Health, Washington, DC. 

CAS Registry. CAS Registry [23], a substance database containing structures and chemical names, has more than 25,000,000 substance records, including more than 16,000,000 organic and inorganic substances and 4,000,000 biosequences. CAS Registry is commercially available from the American Chemical Society. 

Moreover, this model counts with a substance database for both organic and inorganic substances as well as default values when a parameter is unknown. In addition, the model can conduct calculations for different substances at the same time. However, the model is more developed for the organic compounds than for the inorganic ones. 

HSDB. 1996. Hazardous Substances Database -Hexane. National Library of Medicine, National Toxicology Information Program, Bethesda, MD. 

HazDat. 1998. Hazardous substance database. Agency for Toxic Substances and Disease Registry, Atlanta, GA. 

Chapter 10 provides an exhaustive description of how these techniques can be applied to a large number of industrial alloys and other materials. This includes a discussion of solution and substance databases and step-by-step examples of multi-component calculations. Validation of calculated equilibria in multi-component alloys is given by a detailed comparison with experimental results for a variety of steels, titanium- and nickel-base alloys. Further selected examples include the formation of deleterious phases, complex precipitation sequences, sensitivity factor analysis, intermetallic alloys, alloy design, slag, slag-metal and other complex chemical equilibria and nuclear applications. 

Solution databases now exist for a niunber of the major metallic alloy systems such as steels, Ni- based superalloys and other alloy systems, and highly accurate calculation have been made which even a few years ago would have been considered impossible. The number of substance databases are increasing and the numbers of substances they include is reaching well into the thousands. Substance and solution databases are increasingly being combined to predict complex reactions such as in gas evolution in cast-irons and for oxidation reactions, and it is already possible to consider calculations of extreme complexity such as the reactions which may occur in the burning of coal in a industrial power generator or the distribution of elements in meteorites. 

Ethane is a flammable gas present in the exhausts of diesel and gasoline engines, municipal incinerators, and the combustion of gasoline. Inhalation and other exposures cause CNS depression in mammals. Ethane in liquid form results in frostbite,3 and the United States Environmental Protection Agency (USEPA) has listed it under chemical inventory and the test substance database. 

Prevent (2009) Chemical substances database, http //kemi.prevent.se/default eng.asp. Cited 10 February 2009. 

Jarvis-Patrick clustering has also been used to support QSAR analysis in a system developed at the European Communities Joint Research Center. " ° The EINECS (European Inventory of Existing Chemical Substances) database contains more than 100,000 compounds and has been clustered using 2D structural descriptors. That database also has associated physicochemical properties and activities, but the data is very sparse. Jarvis-Patrick clustering was used to extract clusters containing sufficient compounds with measured data for an attempt to be made to estimate the properties of members of the cluster lacking the data. For a few clusters, it was used to develop reasonable QSAR models. 

As an essential component of NIH s Molecular Libraries Roadmap Initiative, PubChem is the largest chemical database in the public domain. As of October 2007 it contains 19 600000 substance records for the Substance database and 10 900 000 unique compound records for the Compound database, with links to bioassay description, literature, references, and assay data for each entry. Its BioAssay Database provides searchable descriptions of nearly 600 bioassays, including descriptions of the conditions and readouts specific to a screening protocol. 

Source HSDB. 1998. Hazardous Substances Database. Environmental Protection Agency, available through National Library of Medicine, MEDLARS, Washington, DC. 

Figure 19.9. The ARCoEdit module. Operations are sample-specifically stored in a sample table, meaning that in each sample each operational step can tracked and edited by the user. Such a step comprises what is called a method , containing the requisite experimental procedures for a synthesis or purification step. This permits methods to be defined whose parameters can still be varied from sample to sample as a source of diversity. The pipetting volumes are calculated by the ARCoEdit module from the operant stoichiometries, as well as from the substance data stored in the substance database.

The SGTE Substance database includes the following data on the reaction ... 

Polychlorinated biphenyls. CASRN 1336-36-3. Hazardous Substances Database (HSDB), 2000, http //toxnet.nlm.nih.gov. 

Table 1, compiled predominately from the Jieg/.rtry of Toxic Effects of Chemical Substances database [Canadian Centre for Occupational Health and Safety (CCOHS), 2004], summarizes some LDjqs for various compounds and species exposed via different routes, with the most. sensitive (lowest LDjo) species and route listed accordingly. The LD50, of course, depends on the compound in question, as is illustrated for rats exposed orally to 10 different compounds. It is generally accepted that birds are extremely... 

SGTE Pure Substance Database. 1996 Version, Scientific Group Thermodata Europe. 

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