Quantative Structure Activity Relationships and Quantative Structure Property Relationships Services for REACH Compliance
Intertek offers QSAR and QSPR Services for REACH Regulation (EC1907/2006) compliance.
The European Union's guidance on REACH (Registration, Evaluation and Authorization of Chemical Substances – EC1907/2006) place emphasis on the use of methods other than animal testing to generate the data required for the REACH registration phase. QSAR models are expected to play a significant role in toxicity prediction for hazard and risk assessment required for the REACH registration phase.
Intertek offers complete molecular informatics and QSAR services to support our customers with the REACH compliance process.
Molecular Informatics and QSAR Services
All non-testing methods are based on the similarity principle – a hypothesis that structurally similar compounds should exhibit similar properties. Non-testing methods using this principle include:
Grouping Approaches and Read Across
If a group of compounds is structurally similar, then it should be possible to estimate the properties for an unknown from the compounds whose properties are known. To employ this approach, a procedure for deciding whether compounds are similar is required.
Intertek offers the following methods for determining molecular similarity:
- similarity searching using a similarity score
- hierarchical clustering
- k-means clustering
- generation of self-organizing maps (SOMs)
All of these methods can use either molecular keys, such as the Symyx ISIS set of 933 keys, or sets of molecular descriptors. For large sets of descriptors, some data reduction may be necessary using a technique such as Principal Component Analysis (PCA).
(Quantitative) Structure Activity Relationships – (Q)SARs
(Q)SAR models can be used to predict , in a qualitative or quantitative manner, the physico-chemical, biological (i.e. toxicological) and environmental fate properties of compounds from a knowledge of their chemical structure. The parameters used in these models, molecular descriptors, are readily and accurately generated using computational chemistry techniques. These parameters more often than not include physical properties (such as logP and aqueous solubility) but can also make use of any of the properties that can be calculated using the computational chemistry techniques available within the group. In addition to generating the component descriptors, we are able to run models that have been approved and validated by the EU.
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