Assessment of chemicals

Donors to the QSAR Toolbox

 

The success of the OECD QSAR Toolbox is largely due to the donation of tools and databases by numerous stakeholders.  While several profilers and databases have been generated as part of the development of the Toolbox, many have been donated as outlined in the table below (Version 2.1).

 

 Donor

Description of tool

or database 

Reference /

Further

information

The United States Environmental Protection Agency

(US-EPA) 

 

 Aquatic toxicity classification by ECOSAR (Profiler)

This profiler classifies chemicals according to structure into chemical classes for which structure activity relationships have been developed for aquatic toxicity. 

ECOSAR

US-EPA

Aquatic US-EPA ECOTOX 

(Database)

ECOTOX is a comprehensive database, which provides information on adverse effects of single chemical stressors to ecologically relevant aquatic species.  

 ECOTOX 

US-EPA

Terrestrial US-EPA ECOTOX 

(Database)

ECOTOX is a comprehensive database, which provides information on adverse effects of single chemical stressors to ecologically relevant terrestrial species.   

 ECOTOX 

 US-EPA 

Biota-Sediment Accummulation Factor(Database)

BSAF is a dataset of approximately 20000 biota-sediment accumulation factors.   

 BSAF

 US-EPA 

Phys-Chem EPISUITE 

(Database)

This database includes experimental results on physical chemical properties as accessed from EPISUITE.

This is an extract from the PHYSROP database maintained at Syracuse Research Corporation.    

 PHYSPROP 

 US-EPA 

ToxRefDB 

(Database)

This database contains information on chronic developmental and reproductive toxicity studies on cancer of more than 300 pesticides.   

 ToxRefDB 

 US-EPA 

Bioaccumulation-metabolism alerts 

(Profiler)

This is a set of structural fragments in the BCF-BAD model in EPISuite version 4.0.   

 EPISuite 

US-EPA

Bioaccumulation-metabolism half-lives 

(Profiler)

This profiler groups the chemicals into categories of biotransformation rates: very slow, slow, moderate, fast, very fast.  

 EPISuite 

 US-EPA 

Biodegradation fragments (BioWIN MITI) 

(Profiler)

This is the BIOWIN Biodegradability categorisation scheme based on the structural fragments used by the MITI Biodegradation Probability Models. 

 EPISuite

 US-EPA 

Organic functional groups (US-EPA) 

(Profiler)

This contains 645 structural fragments and correction factors used in the enhanced Organic Functional Groups derived from the KOWWIN fragment library of the EPISuite program.

 EPISuite 

US-EPA

US-EPA New Chemical categories  

(Profiler)

The rules coded in the US-EPA New Chemical Program profiler reproduces the original categories cited in the document "TSCA New Chemicals Program (NCP)/Chemical Categories". 

 LINK to the document 

 US-EPA 

ECOSAR 

(QSAR)

The Ecological Structure Activity Relationships (ECOSAR) is a QSAR model to estimate a chemical's acute and chronic toxicity to aquatic organisms.   

 ECOSAR

Istituto Superiore de Sanita,

Italy

 

Mutagenicity/Carcinogenicity alerts by Benigni/Bossa 

(Profiler)

This rulebase for mutagenicity and carcinogenicity was developed as a module (plug-in) to the Toxtree software. The structural alerts (SAs) from the rulebase have been included as a profiler in the Toolbox.

Toxtree software: LINK

 

Details on the SAs of
 this rulebase: LINK

 Istituto Superiore de Sanita,

Italy 

Micronucleus alerts by Benigni/Bossa

(Profiler)

This profiler based on the ToxMic rulebase of the software Toxtree provides a list of 35 structural alerts for a preliminary screening of potentially in vivo mutagens.

Toxtree software: LINK

 

Details on the SAs of
 this rulebase: LINK

 Istituto Superiore de Sanita,

Italy 

Carcinogenicity Mutagenicity ISSCAN

(Database)

This database includes experimental results for genotoxicity and carcinogenicity.

 LINK 1

LINK 2

 

 European Commission

 

 

 Acute aquatic toxicity classification by Verhaar

(Profiler)

This classification scheme for an acute toxicity to fish defines classes of inert, less inert, reactive and specifically-acting chemicals. It was developed as a module for the Toxtree software and included as a profiler in the Toolbox.  

Toxtree software: LINK

 European Commission

 Toxic hazard classification by Cramer

(Profiler)

This classification scheme (tree) is for structuring chemicals in order to make an estimation of a Threshold of Toxicological Concern (TTC). It was developed as a module for the Toxtree software and included as a profiler in the Toolbox.

Toxtree software: LINK

Environment Canada 

 

 

 Bioaccumulation Canada

(Database)

This database includes experimental results on bioaccumulation in aquatic organisms.

    

 Environment Canada 

 kM Database

A database of measured laboratory bioconcentration factors and total elimination rate constants for fish.

Arnot et al., Environ  Toxicol Chem,  27, pp  2263-2270 (2009)

 Danish Environmental Protection Agency

 

 Danish EPA Database

This database includes estimation results for numerous properties and effects based on QSAR models.

 LINK

 RIVM,

the Netherlands

 

 

 Skin Irritation

(Database)

This database includes Primary Skin Irritation Indices from skin irritation test from several sources.

  • Barratt, ECVAM Workshop 6: Corrosivity
  • ECETOC 1995. Skin Irritation and Corrosion: Reference Chemicals Data Bank. Technical Report No.66
  • Kodithala et al. (2002) Toxicol.Sci. 66(336-346)

 Ministry of the Environment,

Government of Japan

 

 

 Aquatic Japan MoE

(Database)

This database includes experimental results on aquatic toxicity based on tests performed within the Japanese Existing Chemicals Programme.

 LINK

Ministry of Health, Labour and Welfare,

Japan

 

 Toxicity Japan MHLW

(Database)

This database includes experimental results from single dose toxicity tests and mutagenicity tests performed under the Japanese Existing Chemicals Programme.

 LINK

  European Centre for Ecotoxicology of Chemicals (ECETOC)

 

 

 Aquatic ECETOC

(Database)

This database includes experimental results for aquatic toxicity.

ECETOC 2003.

Aquatic Hazard Assessment II, Technical ReportNo. 91.

ISSN-0773-8072-91 

 European Centre for Ecotoxicology of Chemicals (ECETOC)

 Eye Irritation ECETOC

(Database)

This database includes experimental results on eye irritation.

 ECETOC 1992.
Eye Irritation Reference
Chemicals Data Bank, 

Technical ReportNo. 48.

ISSN-0773-8072-48(2)

 European Centre for Ecotoxicology of Chemicals (ECETOC)

 Skin Sensitisation ECETOC

(Database)

This database includes experimental results on skin and respirators sensitisation.

 ECETOC 1999.
Skin and Respiratory  Sensitisers:
Reference Chemicals Data Bank.

Technical reportNo. 77.

ISSN-0773-8072-77

European Chemical Industry Council (CEFIC)

 

 Bioaccumulation fish CEFIC-LRI

(Database)

This database includes experimental results on bioaccumulation (BCF values) in fish.

LINK

 Fraunhofer Institute of Toxicology and Experimental Medicine,

Germany

 

 RepDose Fraunhofer ITEM

(Database)

This database contains repeated dose toxicity studies ranging from subacute to chronic exposure that have been conducted with rodents.

 LINK

New Energy and Industrial Technology Development Organization (NEDO),

Japan 

 

 Repeat Dose Toxicity NEDO

(Database)

This database contains information on repeated dose toxicity of 82 industrial chemicals.

  

Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 

 ERBA OASIS

(Database)

This database includes data on Estrogen Receptor Binding Affinity (ERBA) expressed as relative binding affinities in comparison with the estradiol affinity.

  

 Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 Genotoxicity OASIS

(Database)

This database includes experimental results on bioaccumulation in aquatic organisms.

 

 Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 Micronucleus OASIS

(Database)

The micronucleus database consists of 577 chemicals having in vivo bone marrow and peripheral blood MNT data.

  

 Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 Chemical Elements

(Profiler)

This profiler contains all chemical elements from Periodic table organised in 18 groups.

  

 Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 DNA Binding by OASIS

(Profiler)

This DNA binding categorisation scheme is based on the model of Ames mutagenicity developed by LMC.

 Mekenyan, O. et al 2004,
Chem. Res. Toxicol. 17(6), 753-766.

Serafimova R. et al. 2007,
Chem. Res. Toxicol, 20 (4), 662 -676

Laboratory of Mathematical Chemistry (LMC),

Bulgaria  

Organic functional groups

(Profiler)

This profiler includes 227 organic functional groups, specific groups of atoms that are responsible for the characteristic chemical reactions of those molecules.

 

 

German Federal Institute for Risk Assessment (BfR)

 

  Eye irritation/corrosion exclusion rules by BfR

(Profiler)

The exclusion rules for eye irritation/corrosion are based on physico-chemical cut-off values to identify chemicals that do not exhibit eye irritation or corrosion potential.

 

  German Federal Institute for Risk Assessment (BfR)

  Eye irritation/corrosion inclusion rules by BfR

(Profiler)

This profiler is based on empirically derived structural inclusion rules to identify chemicals that show potential for eye irritation and corrosion.

  

  German Federal Institute for Risk Assessment (BfR)

  Skin irritation/corrosion exclusion rules by BfR

(Profiler)

This exclusion rules for skin irritation/corrosion are based on physico-chemical cut-off values to identify chemicals that do not exhibit skin irritation or corrosion potential.

 

  German Federal Institute for Risk Assessment (BfR)

  Skin irritation/corrosion inclusion rules by BfR

(Profiler)

This profiler contains structural alerts which can be used for positive classification of chemicals causing irritation, corrosion or the combination irritation/corrosion depending on their mechanisms.

 

University of Vienna,

Austria

 

 Organic functional groups, Norbert Haider (checkmol)

(Profiler)

The profiler consists of 204 organic functional groups recognized by "Checkmol" program which was developed by Dr Haider, University of Vienna.

 Checkmol Programme: LINK

 Multicase Inc.

 

 Model for the Prediction of the Octanol-Water Partition Coefficient

(QSAR)

  J. Chem. Inf. Model., 2006, 46 (4),
 pp 1598–1603:

LINK

 Multicase Inc.

 Model for the Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach

(QSAR)

  J. Chem. Inf. Comput. Sci., 2001, 41 (2),
 pp 439-445:

LINK

 Multicase Inc.

 Model of estimating estrogen receptor (ER) binding

(QSAR)

 Chemosphere Volume 51,
Issue 6, May 2003, Pages 445-459:

LINK

 Multicase Inc.

 Model for estimating the toxicity to microorganisms

(Vibrio Fischeri)

(QSAR)

 Environmental Toxicology and Chemistry
 Volume 22 Issue 3, March 2003 
 Pages 466-472:

LINK

 Multicase Inc.

 Model for estimating Human Intestinal Absorption

(QSAR)

  European Journal of Pharmaceutical Sciences,
 Volume 17, Issues 4-5, December 2002,
 Pages 253-263:

LINK

 

ChemAxon 

 

 Model for estimating pKa

(QSAR)

This is a database of predictions for pKa for 150,000 chemicals.

 LINK

Istituto Superiore de Sanita,

Italy

 

Office of Public Health,

Switzerland

 

 Micronucleus ISS MIC

(Database)

This is a curated database, containing critically-selected information on chemical compounds tested with the in vivo Micronucleus mutagenicity assay in rodents.

   

Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 

US-EPA

Acute aquatic Toxicity MOA by OASIS

(Profiler)

This profiler classifies chemicals for their acute aquatic toxicity mode of action, which was developed by the US-EPA.   

Russom CL et al. 1997. Environ. Toxicol. Chem. 16 (5):948-967

Laboratory of Mathematical Chemistry (LMC),

Bulgaria 

 

US-EPA

Oncologic primary classification

(Profiler)

This profiler consists of molecular definitions developed by the US-EPA to mimic the structural criteria of chemical classes of potential carcinogens covered by the US-EPA's OncoLogic™  Cancer Expert System for Predicting Carcinogenicity Potential. 

US-EPA OncoLogic™

Laboratory of Mathematical Chemistry (LMC),

Bulgaria

 

Ministry of Economy, Trade and Industry (METI),

Japan

OASIS Biodegradation

(Database)

This database includes experimental results on biodegradation performed within the Japanese Existing Chemicals Programme. 

LINK

Laboratory of Mathematical Chemistry (LMC),

Bulgaria

 

US-EPA

 

University of Tennessee, Knoxville

 

Ministry of Economy, Trade and Industry (METI),

Japan

Aquatic OASIS

(Database)

This database includes experimental results for aquatic toxicity gathered from different sources. 

 

Laboratory of Mathematical Chemistry (LMC),

Bulgaria

 

Ministry of Economy, Trade and Industry (METI),

Japan

 

Exxon Mobil

OASIS Bioaccumulation

(Database)

This database includes experimental results on bioaccumulation from the Japanese Existing Chemicals Programme as well as results generated by Exxon Mobil. 

Japanese Database: LINK

Laboratory of Mathematical Chemistry (LMC),

Bulgaria

 

Unilever

 

Exxon Mobil

 

P&G

Skin Sensitisation

(Database)

This database includes experimental results for skin sensitisation gathered by LMC, Unilever, Exxon Mobil, P&G and OECD. 

 

Laboratory of Mathematical Chemistry (LMC),

Bulgaria

 

L'Oréal

 

Exxon Mobil

 

Unilever

 

Dow Chemical

 

Research Institute for Fragrance Materials (RIFM)

 

Protein Binding by OASIS

(Profiler)

These structural alerts on protein binding have been developed by industry consortia with the LMC. 

 

International QSAR Foundation

 

Unilever

 

University of Tennessee, Knoxville

GSH Experimental EC50

This data set includes empirical abiotic thiol reactivity expressed by the in chemico RC50 value for electrophiles.   

 

 

 

 

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