The work of the Danish Environmental Protection Agency relating to (Q)SAR

For many years, the Danish Environmental Protection Agency has worked intensively with (Q)SAR methods in a close partnership with a group of researchers from DTU Food - the National Food Institute. This partnership has resulted in the development of a series of (Q)SAR tools which are used by authorities and the industry.

The partnership between DTU Food and the Danish Environmental Protection Agency has for example resulted in the development of the Danish (Q)SAR Database and the Danish Environmental Protection Agency's Advisory List for Self-classification of Chemical Substances.

These are examples of specific tools that can be used by the industry in connection with self-classification, substitution assessments and prioritisation in relation to testing. The tools are also used by authorities to prioritise substances and identify potential problematic substances, etc.

The Danish Environmental Protection Agency uses (Q)SAR as a tool in its work with chemicals

The Danish Environmental Protection Agency uses (Q)SAR methods in its day-to-day work on to a wide variety of tasks. Examples include:

  • Prioritisation of substances for further evaluation in connection with chemical assessments under REACH, OECD, etc.
  • Identification of properties of concern in substances for which insufficient test data is available.
  • Assistance with the investigation of the hazardous properties of chemicals in the event of contradictory information from test data.
  • Use for specific assessments, including
    • the assessment of consumer products,
    • use to support the work relating to the harmonised classification of substances,
    • the preparation of regulatory input under REACH,
    • the determination of limit values and quality standards,
    • the provision of advice to enterprises in connection with the self-classification of chemicals, etc.

The Danish Environmental Protection Agency is also working to promote and standardise the authorities' use of (Q)SARs both in Denmark and abroad. This work involves participation in international working groups that prepare and/or comment on guidelines for REACH and OECD. The Danish EPA also often contributes (Q)SAR predictions in connection with evaluations of substances in the international chemical evaluation collaboration (primarily within the EU and OECD).

It is the fundamental view of the Danish Environmental Protection Agency that, while (Q)SAR predictions have many good applications, it is important also to be aware of the limitations of the information they provide.

The Danish (Q)SAR Database

The Danish Environmental Protection Agency has built up a (Q)SAR database containing predictions from more than 70 models for around 170,000 organic chemical substances. This includes almost half of the approximately 100,000 so-called "existing substances" within the EU.

For most of the (Q)SAR models that are used, around 50% of the substances in the database fall within the area of validity (i.e. the applicability domain) of the models. For the models that have the largest area of validity, this applies to 80-90% of the substances.

The Danish (Q)SAR Database was published in 2004 and is freely available on the internet. In the database, users can search for the modelled effects/properties of a particular substance and perform so-called "complex searches", i.e. combinations of different search criteria put together by the user.

See the Danish (Q)SAR Database here

When a search is performed, the database returns a "(Q)SAR profile" for the substance, i.e. a collective overview of predictions from the models. The "(Q)SAR Profile" covers physico-chemical properties, degradation, ecotoxicity, toxicity, etc. A list of the models that are used for ecotoxicity and toxicity and their validities is available here:
" The Danish Environmental Protection Agency's (Q)SAR models ".(Word)

A more recent edition of this database (which is not publicly available) is used by the Danish Environmental Protection Agency in its work. The actual work of developing new models and updating the old ones is performed by DTU Food.

The self-classification list

The Danish Environmental Protection Agency's "Advisory List for Self-classification of Dangerous Substances" dating from 2009 builds on (Q)SAR predictions of many dangerous properties:

  • Mutagenicity
  • Carcinogenicity
  • Reproductive toxicity (developmental toxicity)
  • Toxicity to the aquatic environment
  • Acute lethal effects upon ingestion
  • Sensitising effect upon skin contact

A total of approximately 49,000 substances have been systematically reviewed through computer screening. This has resulted in 30,179 substances being proposed for classification under one or more of the selected dangerous properties.

The list is available on the Danish Environmental Protection Agency website as an Excel file and as a searchable database on both the Danish and the English version of the website. Read more about the list and find the documentation report via this link:

The Advisory List for Self-classification of Dangerous Substances. ( NB. Dette skal linke til den engelske udgave af: Advisory List for Selfclassification, når denne tekst findes på den nye MST UK hjemmeside )

(Q)SAR is a focus area under the Chemicals Action Plan

Under the heading "Continued prioritisation of the development of computer models and substitution", (Q)SAR is included as a special focus area for the Chemicals Action Plan 2010-2013 from the Danish Government.

This has resulted in the instigation of a number of projects, including an updating of the Danish (Q)SAR Database. The aim of the projects is to make the database both more contemporary and more relevant in relation to the pre-registered substances under REACH. A new modelling concept is also introduced which will result in more precise predictions.

Other projects

The government's first action plan to promote environmentally friendly technology, "Danish solutions to global environmental challenges", 2007-2009, included a focus on the promotion of environmental technology that will help to avoid or reduce the use of chemicals that are harmful to the environment and health.

In connection with this, a grant was awarded to a (Q)SAR project that has helped to reinforce (Q)SAR models for use in assessing the anti-androgenic effects of chemical substances. This is of importance for male reproduction. New models have also been developed to predict the toxic effects of transformation products of chemical substances.