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FatePointers Sources

Physical Properties Database (PHYSPROP)

This on-line interactive demo retrieves data from the PHYSPROP database, containing chemical structures, names and physical properties for over 25,000 compounds.

ClogP (BioByte)

Since its introduction in 1982, the ClogP program for calculating log Poct/water from structure has become a standard in the fields of pharmaceutical and pesticide design and in environmental hazard assessment. It is based on a simple but rigorous programmable-method of dissecting a solute structure into chemically-meaningful fragments. The ClogP fragment values are derived from recommended experimental logP measurements. The compiled list of recommended experimental logP values is known as the "StarList" and ClogP (BioByte) link from the Fate Resource Pointers retrieves the recommended "StarList" value from a list of more than 10,000 values. The majority of "StarList" values are available from the following book:

HANSCH,C ET AL. (1995) -- Hansch. C., A. Leo and D. Hoekman. 1995. Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book. Washington, DC: American Chemical Society.

CHEMFATE

Contains actual experimental values on rate constants, experimental conditions, and physical property information on commercially important chemical compounds. CHEMFATE has not been updated since the mid 1980s. For up-to-date physical properties, please go to the PHYSPROP database (either within the EPI Suite itself or Internet on-line). CHEMFATE contains 17,260 records on 1,728 chemicals.

DATALOG

Is a bibliographic file containing 18 types of environmental fate data. Physical properties can either be located with the DATALOG file or are available online in the CHEMFATE file. DATALOG contains 380,000 records for 16,800 chemicals.

BIOLOG

Or the Microbial Degradation/Toxicity File, provides sources of microbial toxicity and biodegradation data. BIOLOG contains 70,000 records on 8,150 chemicals.

BIODEG

Contains experimental values relating to biodegradation subjects, and includes evaluation codes that can be used for structure/biodegradability correlations. Data from BIODEG was summarized to produce the separate BIODEG Summary database. Records in BIODEG and BIODEG SUMMARY have been updated at varying times from the mid 1980s to approximately 2004 depending upon funding from EPA. The actual time of update can be found by searching individual records in BIODEG or by searching BIODEG SUMMARY by all reliability codes. BIODEG contains 5,820 records on 800 chemicals.

BIODEG Summary

Provides summary evaluation and reliability codes for different test methods, as well as summaries for biodegradability under aerobic and anaerobic conditions.

HSDB

Is a toxicology data file on the National Library of Medicine's (NLM) Toxicology Data Network (TOXNET). It focuses on the toxicology of potentially hazardous chemicals. It is enhanced with information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, and related areas. All data are referenced and derived from a core set of books, government documents, technical reports and selected primary journal literature. HSDB is peer-reviewed by the Scientific Review Panel (SRP), a committee of experts in the major subject areas within the data bank's scope. HSDB is organized into individual chemical records, and contains over 5000 such records.

HSDB Fate Data

Checking HSDB Fate Data will only return HSDB records with an environmental fate section.

Arizona Aquasol

The sixth edition of the AQUASOL dATAbASE of Aqueous Solubility contains almost twenty thousand solubility records for almost six thousand compounds. These data were extracted from over eighteen hundred scientific references. They include solubility data for a very wide variety of compounds, including many pharmaceuticals, pollutants, nutrients, herbicides, pesticides, agricultural, industrial, and energy related compounds. The AQUASOL dATAbASE is presently only available as an internet subscription. The AQUASOL dATAbASE is also available from the following book:

YALKOWSKY,SH & HE,Y (2003) -- Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003.

USDA Pest Prop

The ARS PPD is a compendium of chemical and physical properties of 334 widely used pesticides. Information included in the database focuses on 16 of the most important properties that affect pesticide transport and degradation characteristics. The database is administered by the Crop Systems & Global Change Laboratory in Beltsville, Maryland, which has the responsibility for adding pesticides and new data as they become available. A steering committee that represents database users gives advice on the form and content of the database.

HPVIS

The High Production Volume Information System (HPVIS) is a database that provides access to health and environmental effects information obtained through the High Production Volume (HPV) Challenge. This program "challenges" companies to make this data publicly available on chemicals produced or imported into the United States in quantities of 1 million pounds or more per year. HPVIS consists of basic hazard (toxicity) and environmental fate information on HPV chemicals that can be used by environmental managers, public decision-makers, and others in their own health and environmental protection activities. HPVIS submissions contain data on up to 50 endpoints.

CHRIP (METI)

The Chemical Risk Information Platform (CHRIP) provided by the National Institute of Technology and Evaluation (NITE) in Japan, contains information on the result of biodegradation and bioconcentration tests and the testing condition of Existing Chemical Substances under the Chemical Substances Control Law, according to the official bulletin of METI.

OPP Inerts

EPA is reassessing tolerances (chemical residue limits in food) and exemptions from tolerances for inert ingredients in pesticide products to ensure that they meet the safety standard established by the Food Quality Protection Act (FQPA) in 1996. FQPA requires the reassessment of inert ingredient tolerances and tolerance exemptions that were in place prior to August 3, 1996. Since the passage of FQPA, EPA has been reassessing inert ingredients and will complete the remaining assessments by August 2006. Completed inert ingredient tolerance reassessment decision documents are available through the FatePointer link.

OPP Fate

The information contained in the Pesticide Fate Database may be used by environmental scientists and researchers to describe or predict what could happen to a pesticide active ingredient under various conditions when it is released into the environment. The data are derived from studies submitted by pesticide manufacturers (registrants) in support of the registration/reregistration of their pesticide products.

OPP RED

The 1988 amendments to the Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA) authorized EPA to conduct a comprehensive pesticide reregistration program - a complete review of the human health and environmental effects of pesticides first registered before November 1, 1984, to make decisions about these pesticides' future use. The goal of the reregistration program is to mitigate risks associated with the use of older pesticides while preserving their benefits. Pesticides that meet today's scientific and regulatory standards may be declared "eligible" for reregistration. The results of EPA's reviews are summarized in Reregistration Eligibility Decision (RED) documents.

UM-BDD

This database contains information on microbial biocatalytic reactions and biodegradation pathways for primarily xenobiotic, chemical compounds. The goal of the UM-BBD is to provide information on microbial enzyme-catalyzed reactions that are important for biotechnology. The reactions covered are studied for basic understanding of nature, biocatalysis leading to specialty chemical manufacture, and biodegradation of environmental pollutants. Individual reactions and metabolic pathways are presented with information on the starting and intermediate chemical compounds, the organisms that transform the compounds, the enzymes, and the genes. The present database has been sucessfully used to teach enzymology and use of biochemical Internet information resources to advanced undergraduate and graduate students, and is being expanded primarily with the help of such students. In addition to reactions and pathways, this database also contains Biochemical Periodic Tables and a Pathway Prediction System.

NIST Chemistry WebBook

Provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program. In addition to these types of data, the WebBook provides data for several environmentally important endpoints such as UV spectra, melting point, boiling point, Henry's Law constant and vapor pressure. The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. The NIST Chemistry WebBook was developed in part with funds from the Systems Integration for Manufacturing Applications (SIMA) program at NIST.

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