Facts databases on chemicals

Chemicals identification, structure and classification

ChemIDPlus
- ChemIDPlus is a database of more than 370,000 chemicals. You can search on the basis of identifiers such as chemical name, Chemical Abstract Service (CAS) registry number, molecular formula, molecular weight or structure. The database primarily allows access to basic physicochemical data. It is produced by the Toxicology Data Network of the US National Library of Medicine (NLM).

 

NCLASS - the Nordic N-Class Database on Environmental Hazard Classification
- This database contains all the substances placed on the list of dangerous substances and their environmental classification status in accordance with the Dangerous Substances Directive. The database shows whether the environmental classification of a substance has been published in the Official Journal, whether an official decision has been made, whether an expert group decision has been made and also what kinds of discussions have taken or are taking place about the classification of the substance in the Commission Working Group (CWG) on the Classification and Labelling for environmental effects. It also provides access to the minutes of the CWG's meetings and amendments to the list of dangerous substances published in the Official Journal. The database is published by the Nordic Council of Ministers.

 

ECHA's Classification & Labelling Inventory contains information on more than 90,000 substances, compiled from the REACH registrations and C&L notifications provided by manufacturers and EU importers . The accuracy of the information has not been verified. The inventory also includes the list of harmonised classifications  of substances (Annex VI to the CLP Regulation, table 3.1).

Data sources on the health and environmental properties of chemicals 

 

ECHA CHEM is a public database on European Chemicals Agency's website on REACH-registered substances. The database contains information e.g. on the hazardous  properties, classifications and labelling, and how to use the substances safely. In January 2012 the database comprised of more than 4,200 files. The amount of information provided can be different for various substances – e.g. because of different import and production volumes. The database is best searched by the EC or CAS number, but also by the substance name itself.

 

 HSDB - Hazardous Substances Data Bank

 

- The Hazardous Substances Data Bank contains peer-reviewed data about manufacture and use, chemical/physical properties, handling and procedures, toxicity, pharmacology, environmental fate, standards and legislation, and analysis methods regarding around 5,000 chemicals. It is produced by the Toxicology Data Network of the US National Library of Medicine (NLM).

 

ESIS - European Existing Substances Information System

- ESIS is an IT system that provides information about chemicals covering a variety of aspects. It consists of the following areas: 

  • the European Inventory of Existing Commercial Chemical Substances (EINECS) O.J. C 146A 15.6.1990;
  • the European List of Notified Chemical Substances (ELINCS) in support of Directive 92/32/EEC, the 7th amendment to Directive 67/548/EEC;
  • No-Longer Polymers (NLP);
  • the Biocidal Products Directive (BPD) active substances listed in Annex I or IA of Directive 98/8/EC or listed in the so-called list of non-inclusions;
  • Persistent, Bioaccumulative and Toxic (PBT) or very Persistent and very Bioaccumulative (vPvB) substances;
  • Classification, Labelling and Packaging (CLP) of substances and mixtures, which implements the Globally Harmonised System (GHS) Regulation (EC) No 1272/2008;
  • Export and Import of Dangerous Chemicals listed in Annex I of Regulation (EC) No 689/2008;
  • High Production Volume Chemicals (HPVCs) and Low Production Volume Chemicals (LPVCs) including EU Producers/Importers lists;
  • IUCLID Chemical Data Sheets, IUCLID Export Files, OECD-IUCLID Export Files, EUSES Export Files;
  • Priority Lists, Risk Assessment process and tracking system in relation to Council Regulation (ECC) No 793/93 also known as the Existing Substances Regulation (ESR).

 

IUCLID - International Uniform Chemical Information Database (containg in ESIS) – contains information about 'existing substances' (those included in the EINECS list). The information is used in risk evaluations on these substances (under Council Regulation 793/93/EEC on the evaluation and control of the risks of existing substances). The database contains information about the physical/chemical properties of chemicals, environmental fate, toxicity and ecotoxicity, covering around 2,600 chemicals. It also provides access to ready-made risk assessment reports. The database is produced by the European Commission's Joint Research Centre (JRC), Italy.

 

Data bank of Environmental Properties of Chemicals – EnviChem

- This database is located in the environmental data system of the Finnish Environment Institute. It contains data about around 2,750 chemicals and around 3,350 references (in 2002). Data has been compiled regarding key properties in terms of environmental impacts: physical and chemical data, toxicity, ecotoxicity, bioaccumulation and persistence. There are 173 data fields, and the data is sourced from public literature. The database is published by the Finnish Environment Institute.

 

Safety cards on substances involved in chemical incidents (OVA; only in Finnish)
- The safety cards on substances involved in chemical incidents contain specific safety guidelines produced for Finland. In addition to descriptions of properties and use, each safety card covers the health risks and environmental impacts caused by the substance. There are also instructions on how to act in response to an accident and how to prevent risks. Currently only accessible online, there are safety cards for 109 chemicals.

 

eChemPortal - The Global Portal to Information on Chemical Substances - The eChemPortal is a chemicals portal maintained by the OECD, with several international chemicals databases participating. (CESAR, CHRIP, EnviChem, ESIS, HPVIS, HSDB, HSNO CCID, INCHEM, JECDB, NICNAS PEC, OECD HPV, SIDS IUCLID, SIDS UNEP and US EPA SRS − note that some of these are also mentioned separately above). The eChemPortal also provides information about the physical and chemical properties of chemicals, their environmental fate, toxicity and ecotoxicity. Chemicals can be searched by CAS number or chemical name.

 

Data sources on the environmental properties of chemicals 

 ECOTOX (AQUIRE, PHYTOTOX, TERRETOX)
- The ECOTOX database contains chemical toxicity data for aquatic life, terrestrial plants and wildlife. There are more than 200,000 test records on aquatic species for around 8,000 chemicals, while the number of records for terrestrial plants totals 40,000 and for terrestrial wildlife also 40,000. ECOTOX is produced by the US Environmental Protection Agency, Office of Research and Development, National Health and Environment Effects Research Laboratory, Mid-Continent Ecology Division.

 

LOGKOW calculation program (use by EpiSuite KOWWIN  calculation program)

- The Octanol-Water Partition Coefficient Program contains more than 13,000 measured octanol-water partition coefficients that were used to create an evaluation program. It enables reasonably reliable estimates of octanol-water partition coefficients, and its use is facilitated by the SMILESCAS database that converts chemicals with CAS numbers into SMILES notation. It is produced by Syracuse Research Corporation (SRC).

 

Information on Biodegradation and Bioconcentration of the Existing Chemical Substances in the Chemical Risk Information platformCHRIP

- Biodegradation (the MITI test on ready biodegradability) and bioconcentration data on fish for around 1,400 chemicals and EC50/LC50 values on aquatic species produced by the National Institute of Technology and Evaluation (NITE), Japan.

 

 Quantitative Structure-Activity Relationship (QSAR) models

- QSAR models are methods used to evaluate chemical properties on the basis of their molecular structure. Benefits of these include saving time, decreasing costs and reducing the need for animal experiments. Examples of the models include the OECD's QSAR Toolbox and the US EPA's EpiWin 4.0

 

OECD QSAR Toolbox (click on the link to access the OECD QSAR Toolbox download page).
- The QSAR model is based on chemicals being grouped under chemical categories. Each category consists of a group of chemicals whose physical-chemical and toxicological and/or ecotoxicological properties and/or environmental fate properties are likely to be similar or follow a regular pattern because of their similar chemical structure. The model was produced by the OECD's QSAR project.

 

EpiSuite (click on the link to access the EpiSuite 4.0 download page)
- The Estimation Programs Interface (EPI) Suite. Physical/chemical properties and environmental fate The software calculates chemicals property data using programs including the following: KOWWIN, AOPWIN, HENRYWIN, MPBPWIN, BIOWIN, KOCWIN, WSKOWWIN, WATERNT, BCFBAF, HYDROWIN and ECOSAR. The suite was developed by US EPA's Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC).

 

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