How to Find Physical Properties of Chemical Substances
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This document discusses how to find physical and thermodynamic property data for chemical substances from various sources. It explains that such data is important for chemists and engineers. It describes how data is compiled from original research articles into print and electronic sources, but that no single source contains all known properties. It provides examples of print and electronic sources like NIST Chemistry WebBook and Scifinder Scholar to search for specific property data. It emphasizes that multiple sources may need to be checked to find data for uncommon substances.
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This document provides an overview of several free databases available through the National Institutes of Health for searching chemistry and toxicology information. It describes ChemIDplus, PubChem, TOXNET, and TRI databases and how to search them for chemical and toxicity data, structures, properties and environmental release information.
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Prediction is much harder than analysis. Consider hurricanes and tornadoes; it's much easier to follow the path of destruction by locating devastated neighborhoods, than to forecast the paths of such weather systems in advance. Likewise for many chemical reactions, such as nitration (by refluxing with nitric acid and sulfuric acid) where the appearance of one or more nitro groups indicates a nitration reaction, but predicting where on a non-trivial organic molecule this functional group appears is a much harder challenge. In this sense, reaction analysis is much simpler than (either forward or retrosynthetic) synthesis planning.
NextMove Software's namerxn is an expert system for classifying reactions (from reaction SMILES, MDL connection tables or ChemDraw sketches) typically assigning each reaction instance to a leaf classification in the Royal Society of Chemistry's RXNO ontology. These tools can be helpful in the analysis of regioselectivity preferences of reactions.
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PFAS Chemistry: Range, Complexity, Groupings, and the CompTox Chemicals Dash...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
EPA’s National Center for Computational Toxicology is developing automated workflows for curating large databases within the DSSTox project, and providing accurate linkages of data to chemical structures, exposure and hazard information. The data are made available via the EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov/dashboard), a publicly accessible website providing access to data for ~880,000 chemical substances, the majority of these represented as chemical structures. The web application delivers a wide array of computed and measured physicochemical properties, in vitro high-throughput screening data and in vivo toxicity data, as well as integrated chemical linkages to a growing list of literature, toxicology, and analytical chemistry websites. In addition, several specific search types are in development to directly support the mass spectrometry non-targeted screening community, enabling cohesive workflows to support data generation for the detection and assessment of environmental exposures to chemicals contained within the database. The application provides access to segregated lists of chemicals that are of specific interest to relevant stakeholders, including, for example, scientists interested in Per- & Polyfluoroalkyl Substances (PFAS). Added lists include those sourced from the European Union as well as developed in-house and now containing thousands of chemicals. A procured testing library of hundreds of PFAS chemicals annotated into chemical categories has been integrated into the dashboard with a number of resulting benefits: a searchable database of chemical properties, with hazard and exposure predictions, and links to the open literature. This presentation will provide an overview of the dashboard, the developing library of PFAS chemicals and associated categorization, and new physicochemical property and environmental fate and transport QSAR prediction models developed for these chemicals. The application of the dashboard to support mass spectrometry non-targeted analysis studies for the identification of PFAS chemicals will also be reviewed. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemi...
ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemi...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This was a presentation I gave to an audience at Nature Publishing Group in New York on May 7th 2009. It's a long presentation and over an hour in length. Not much new here relative to other presentations...just a knitting together of many of the others on here.
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ChemSpider and How The Wisdom Of The Crowds Can Improve The Quality Of ...US Environmental Protection Agency (EPA), Center for Computational Toxicology and Exposure
This is a presentation I gave at the FDA on December 1st 2009 in Wahington DC as part of a symposium involving PubChem, ChemIDPLus, PillBox, DailyMed and other related systems. The focus was, as usual, on the quality of data online and how to clean up the information and with a specific focus on the quality of data on the FDA's DailyMed and our efforts to apply semantic markup to the DailyMed articlesTaming The Wild West Of Internet Based Chemistry You Can Help
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I am an adjunct prof at University of North Carolina Chapel Hill so when I stopped by yesterday for a business meeting I was informed that I had been lined up to give a talk to the students at 1pm. I had 20 minutes to prepare and assembled a mish-mash of information that might be of value to Citizen Chemists, those who might want to contribute to chemistry on the internetChemistry 420 part2
This document provides an introduction to using the Chemical Abstracts Service (CAS) SciFinder Scholar database. It outlines how to search for chemicals, articles, and information. Key points include searching by chemical name, molecular formula, or structure. It also explains how to find recent articles, properties, and disposal information about chemicals. The document recommends using CAS for comprehensive chemical information and outlines procedures for setting up an account and accessing resources.
2020 scifinder-n manual (2020) english
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Sci finder ppt
SciFinder is a research discovery application that provides unlimited access to the world's most comprehensive collection of chemical substances, reactions, and bibliographic references. It is produced by Chemical Abstracts Service (CAS), which monitors over 8,000 journals and other publications annually to compile its database. SciFinder offers flexible search options and tools to help users efficiently find relevant information to answer research questions and plan experiments from start to finish.
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Why Chemistry and the Web Will Benefit from a ChemSpider
Why Chemistry and the Web Will Benefit from a ChemSpider
How to place your research questions or results into the context of the "Lega...
How to place your research questions or results into the context of the "Lega...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
What chemicals constitute the Exposome? Accessing data via the US EPA’s Comp...
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ChemSpider as a Foundation for Crowdsourcing and Collaborations in Open Chemi...
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Taming The Wild West Of Internet Based Chemistry You Can Help
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M.THIRUNAVUKKARASU
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Bharathiyar college of Engineering and Technology at karaikal
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The U.S. Environmental Protection Agency (EPA) Computational Toxicology Program utilizes computational and data-driven approaches that integrate chemistry, exposure and biological data to help characterize potential risks from chemical exposure. The National Center for Computational Toxicology (NCCT) has measured, assembled and delivered an enormous quantity and diversity of data for the environmental sciences, including high-throughput in vitro screening data, in vivo and functional use data, exposure models and chemical databases with associated properties. The CompTox Chemicals Dashboard website provides access to data associated with ~900,000 chemical substances. New data are added on an ongoing basis, including the registration of new and emerging chemicals, data extracted from the literature, chemicals studied in our labs, and data of interest to specific research projects at the EPA. Hazard and exposure data have been assembled from a large number of public databases and as a result the dashboard surfaces hundreds of thousands of data points. Other data includes experimental and predicted physicochemical property data, in vitro bioassay data for over 4000 chemicals and 2000 assays, and millions of chemical identifiers (names and CAS Registry Numbers) to facilitate searching. Other integrated modules include an interactive read-across module, real-time physicochemical and toxicity endpoint prediction and an integrated search to PubMed. This presentation will provide an overview of the latest release of the CompTox Chemicals Dashboard and how it has developed into an integrated data hub for environmental data. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.Similar to How to Find Physical Properties of Chemical Substances (20)
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More from Bruce Slutsky
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This document provides an overview of how to find information in civil and environmental engineering. It discusses the scientific method and how it relates to information retrieval. Various formats for scientific and technical literature are described, including journals, conference proceedings, magazines, books, encyclopedias, and databases. Specific databases relevant to civil engineering are also outlined, such as Scopus, Scifinder Scholar, and those from the American Society of Civil Engineers. The document concludes with tips for developing effective search strategies and evaluating sources.
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The document provides an overview of how to find information in transportation through scientific methods and information retrieval processes. It discusses the similarities between the scientific method and information retrieval, including knowing the subject, requiring new knowledge, devising search strategies, revising strategies based on findings, and examining final results. It also describes various transportation information resources like journals, conference proceedings, magazines, books, databases, and the NJIT library catalog and services.
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This document summarizes key aspects of finding and using biological information sources, including the scientific method, types of literature, databases, and strategies for effective searching. It discusses journals, proceedings, reviews, books and databases commonly used in cell biology. Tips are provided for constructing searches, evaluating results and managing references.
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How to Find Physical Properties of Chemical Substances
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