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The Toxicity Estimation Software Tool (TEST) was developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies. QSARs are mathematical models used to predict measures of toxicity from the physical characteristics of the structure of chemicals (known as molecular descriptors). Simple QSAR models calculate the toxicity of chemicals using a simple linear function of molecular descriptors:
Toxicity = ax1 + bx2 + c
Software Disclaimer
QSAR Toolbox The Toolbox is a software application intended to be used by governments, chemical industry and other stakeholders in filling gaps in (eco)toxicity data.
TEST estimates the toxicity values and physical properties of organic chemicals based on the molecular structure of the organic chemical entered by the user. The United States Environmental Protection Agency (U.S. EPA) makes no warranty, expressed or implied, as to the merchantability of TEST or its fitness for a particular purpose. Furthermore, the US EPA makes no claims concerning the accuracy of the data provided by TEST or its reliability for any purpose.
where x1 and x2 are the independent descriptor variables and a, b, and c are fitted parameters. The molecular weight and the octanol-water partition coefficient are examples of molecular descriptors. Additional examples are provided in our Molecular Descriptors Guide Version 1.0.2.
TEST allows a user to estimate toxicity without requiring any external programs. Users input a chemical to evaluate by drawing it in an included chemical sketcher window, entering a structure text file, or importing it from an included database of structures. Once entered, the toxicity is estimated using one of several advanced QSAR methodologies. The required molecular descriptors are calculated within TEST.
QSAR Methodologies
Several QSAR methodologies have been developed:
These methodologies are explained in detail in the publications below.
The software includes models for the following endpoints:
TEST is based on The Chemistry Development KitExit, an open-source Java library for computational chemistry.
The software now contains models for the following physical properties:
Models for additional endpoints will be added as they are completed.
What's new in Version 4.2.1?
Top of Page Prior Version History
System Requirements
Installation Instructions
Silent Installation Instructions for Network Administrators (for Windows users)
The software can be installed silently by issuing the following command at the command prompt: install -i silent
Download TEST (version 4.2.1)
Training and prediction sets(12 MB) used in T.E.S.T. (sdf format)
Structure Data Files (ZIP)(3 K) (such as a MDL SD file).
Publications
U.S. EPA (2016). 'User’s Guide for T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool): A Program to Estimate Toxicity from Molecular Structure.'
Sushko, I.; Novotarskyi1, S.; Körner, R.; Pandey, A. K.; Cherkasov, A.; Li, J.; Gramatica, P.; Hansen, K.; Schroeter, T.; Müller, K.-R.; Xi, L.; Liu, H; Yao, X.; Öberg, T.; Hormozdiari, F.; Dao, F.; Sahinalp, C.; Todeschini, R.; Polishchuk, P.; Artemenko, A.; Kuz’min, V.; Martin, T.M.; Young, D. M.; Fourches, D.; Muratov, E.; Tropsha, A.; Baskin, I.; Horvath, D.; Marcou, G.; Varnek, A; Prokopenko, V. V.; Tetko, I.V. (2010). “Applicability domains for classification problems: benchmarking of distance to models for AMES mutagenicity set.” J. Chem. Inf. Model, 50, 2094-2111.
Cassano, A.; Manganaro, A; Martin, T.; Young, D.; Piclin, N.; Pintore, M.; Bigoni, D.; Benfenati, E. (2010). “The CAESAR models for developmental toxicity.” Chemistry Central Journal, 4(Suppl 1):S4.
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Zhu, H.; Martin, T.M.; Young, D. M.; Tropsha, A. (2009). “Combinatorial QSAR Modeling of Rat Acute Toxicity by Oral Exposure.“ Chemical Research in Toxicology, 22 (12), pp 1913-1921.
Benfenati, E., Benigni, R., Demarini, D.M., Helma, C., Kirkland, D., Martin, T.M., Mazzatorta, G., Ouedraogo-Arras, G., Richard, A.M., Schilter, B., Schoonen, W.G.E.J., Snyder, R.D., and C. Yang. (2009). “Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives.” Journal of Environmental Science and Health Part C, 27, 2: 57-90.
Qsar Toolbox Training
Young, D.M.; Martin, T.M.; Venkatapathy, R.; Harten, P. (2008) “Are the Chemical Structures in your QSAR Correct?” QSAR & Combinatorial Science, 27 (11-12), 1337-1345.
Qsar Software List Of 2017
Martin,T.M., P. Harten, R. Venkatapathy, S. Das and D.M. Young. (2008). “A Hierarchical Clustering Methodology for the Estimation of Toxicity.” Toxicology Mechanisms and Methods, 18, 2: 251–266.
Martin, T.M., and D.M. Young. (2001). “Prediction of the Acute Toxicity (96-h LC50) of Organic Compounds in the Fathead Minnow (Pimephales Promelas) Using a Group Contribution Method.” Chemical Research in Toxicology, 14, 10: 1378–1385.
Qsar Pdf
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