Toxicity aquatic database

Human Toxicity Potential. As for aquatic toxicity, the database for human toxicity potential is still being established but is based on acceptable daily doses. The total potential is the sum of potentials released to different media. 

Acute-chronic ratios (acute L[E]C50 and/or chronic NOEC) from the ECETOC aquatic toxicity (EAT) database for all aquatic species... 

Hutchinson T, Scholz N, Guhl W. 1998a. Analysis of the ECETOC Aquatic Toxicity (EAT) database, IV comparative toxicity of chemical substances to freshwater versus saltwater organisms. Chemosphere 36 143-153. 

As computing capabiUty has improved, the need for automated methods of determining connectivity indexes, as well as group compositions and other stmctural parameters, for existing databases of chemical species has increased in importance. New naming techniques, such as SMILES, have been proposed which can be easily translated to these indexes and parameters by computer algorithms. Discussions of the more recent work in this area are available (281,282). SMILES has been used to input Contaminant stmctures into an expert system for aquatic toxicity prediction by generating LSER parameter values (243,258). 

AQUIRE - Aquatic Toxicity Information Retrieval Database... 

The CESARS database contains comprehensive environmental and health information on chemicals. It provides detailed descriptions of chemical toxicity to humans, mammals, aquatic and plant life, as well as data on physical chemical properties, and environmental fate and persistence. Each record consists of chemical identification information and provides descriptive data on up to 23 topic areas, ranging from chemical properties to toxicity to environmental transport and fate. Records are in English. Available online through CCINFOline from the Canadian Centre For Occupational Health and Safety (CCOHS) and Chemical Information System (CIS) on CD-ROM through CCIN-FOdisc. 

The ECOTOXicology database is a source for locating single chemical toxicity data for aquatic life, terrestrial plants and wildlife. ECOTOX integrates three toxicology effects databases AQUIRE (aquatic life), PHYTOTOX (terrestrial plants), and TERRETOX (terrestrial wildlife). These databases were created by the U.S. EPA, Office of Research and Development (ORD), and the National Health and Environmental Effects Research Laborator) (NHEERL), Mid-Continent Ecology Division... 

The Ecotox database provides single chemical toxicity information for aquatic and terrestial life. This is a useful tool for evaluating the impact of chemicals on the environment. 

The Research Institute on Fragrance Materials maintains the most comprehensive worldwide source database on fragrance/flavour components including acute aquatic toxicity, biodegradation data, human health issues, for example, carcinogenesis, sensitization. A password is required to access the database. 

The BASIC toxicity database contains information on the aquatic toxicity of a number of hazardous substances. In many cases, the information is given as some sort of safe level such as UK Environmental Quality Standards (EQSs) or the national/international equivalent. For substances for which no such levels have been set, a brief literature review was performed in order to produce an environmental hazard/risk assessment. 

In a study by Andersson et al. [30], the possibilities to use quantitative structure-activity relationship (QSAR) models to predict physical chemical and ecotoxico-logical properties of approximately 200 different plastic additives have been assessed. Physical chemical properties were predicted with the U.S. Environmental Protection Agency Estimation Program Interface (EPI) Suite, Version 3.20. Aquatic ecotoxicity data were calculated by QSAR models in the Toxicity Estimation Software Tool (T.E.S.T.), version 3.3, from U.S. Environmental Protection Agency, as described by Rahmberg et al. [31]. To evaluate the applicability of the QSAR-based characterization factors, they were compared to experiment-based characterization factors for the same substances taken from the USEtox organics database [32], This was done for 39 plastic additives for which experiment-based characterization factors were already available. 

ACD/Tox Suite is a collection of software modules that predict probabilities for basic toxicity endpoints. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. ToxSuite modules for Acute Toxicity, Genotoxicity, Skin Irritation, and Aquatic Toxicity have been used. 

The evaluation for aquatic toxicity on daphnids and fish is reported in Tables 12 and 13. Bold values indicate that compounds are out of the model applicability domain (ECOSAR) or that the prediction is not reliable. ECOSAR and ToxSuite are able to predict all the selected compounds while T.E.S.T. fails in prediction for the daphnia toxicity of perfluorinated compounds (PFOS and PFOA). Tables 12 and 13 include also a limited number of experimental results provided by the model training dataset (some data are extracted from USEPA Ecotox database). Predicted results are in agreement for five compounds only (2, 3, 5, 13 and 14) for both endpoints while the predictions for the other compounds are highly variable. 

Nevertheless, the growing database for aquatic life indicates a number of generalizations (1) many PAHs are acutely toxic at concentrations between 50 and 1000 pg/L (2) deleterious sublethal responses are sometimes observed at concentrations in the range of 0.1 to 5.0 pg/L (3) uptake can be substantial, but depuration is usually rapid except in some species of invertebrates and (4) whole-body burdens in excess of 300 pg benzo[a]pyrene/kg (and presumably other PAHs) in certain teleosts would be accompanied by a rise in the activity of detoxifying enzymes. 

Tier 2 PRA process involved developing environmental exposure data and chronic toxicity data distributions for individual POPs. The mean concentrations of POPs in local marine water measured at various locations were used as exposure data in the construction of the exposure distribution. The chronic toxicity data distribution was established based on published international acute toxicity data (LC50, EC50) on a variety of aquatic organisms tested in many jurisdictions, drawn primarily from the USEPA ECOTOX database (2002) (available at http //www.epa.gov/ ecotox). If the upper 5th centile of the measured chemical exposure data distribution did not exceed the lower 5th centile of its estimated chronic toxicity distribution, the potential ecological risk posed by the chemical was judged to be tolerable (Hall and Giddings, 2000). 

TerraBase Inc. (www.terrabase-inc.com) is a Canadian company specializing in databases for QSAR-type research. It provides the data in a normalized, logarithmic fashion for direct use in QSAR development. It has several CD-ROM products specialized to the endpoint of interest and the application of chemicals. These databases can be searched by a variety of means, including chemical structure fragments. Information includes use, physicochemical properties, and over 100 types of toxicity data to aquatic and terrestrial species. A complete list of the types of data covered is available on the company s website. 

The EPA uses QSARs to predict a large number of ecological effects, as well as for environmental fate within the PMN process. The EPA s website (www.epa.gov) provides a valuable source of further information on all these predictive methods, as well as a database and aquatic toxicity values and detailed information on how the models have been validated. Many of the predictive models have been brought together into the EPISUITE software (see Table 19.2 for a listing of the models available). This includes the OPPT s models used for the prediction of physical and chemical properties for new chemical substances. The EPISUITE software is downloadable free of charge (www.epa.gov/oppt/exposure/docs/episuitedl.htm). This provides not only an excellent resource for the development of QSARs, but also a transparent mechanism for the assessment of PMNs. 

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