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CH3041
SAR & QSAR
A Structure Activity Relationship
correlates
chemical Reactivity or biological activity with the structure of a molecule.
chemical Reactivity or biological activity with the structure of a molecule.
• For PAHs an SAR relates toxicity
to the presence of a “bay region”.
to the presence of a “bay region”.
• QSAR is Quantitative SAR.
This may give for
example :
property = axlength + bxpolarity + cxKOW +...
using linear regression to fit parameters.
property = axlength + bxpolarity + cxKOW +...
using linear regression to fit parameters.
• For TCDD the property of binding to the
AHH receptor was linked to the parameters
size, lipophilicity, planarity.
AHH receptor was linked to the parameters
size, lipophilicity, planarity.
