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(Quantitative) Structure Activity Relationships ((Q)SARs) are
the relationships between the structural properties of chemical
substances and another property. This other property can be a
physico-chemical property or a biological activity, including the
ability to cause toxic effects. The models can reduce the number of
animal tests necessary in the assessment of chemical substances,
increase the information for a given substance (including
metabolites and degradation products), and save companies and
authorities time and money. In the EU legislation, REACH, it is
expected that (Q)SARs will be used as a direct replacement for test
data as relevant and reliable models become increasingly available,
and as experience in their use becomes more widespread.
Our group develops, buys and validates (Q)SAR models. Our models
cover many ADME and toxicity endpoints for e.g. CMR, acute
toxicity, allergy, ED and metabolism CYP P450. We focus on
so-called "global" models with sub-models for different
chemical classes that have large chemical applicability domains.
The models are applied both for single substance evaluations and
for large scale screenings e.g. for The Advisory List for
Selfclassification published by the Danish EPA. We advise on the
use and documentation of (Q)SARs in regulatory contexts. This can
e.g. be in connection with the upcoming new chemicals legislation
REACH and the work in OECD to increase regulatory use and
acceptance of (Q)SARs where we e.g. contribute to the development
of the (Q)SAR Application Toolbox.
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