QSAR

QSARs are based on the assumption that the structure of a molecule (for instance, its electronic properties) contains the features responsible for its physicochemical and biological properties. Hence, they provide predictive abilities, and find relationships and correlations among molecular features and activities which can reveal molecular based mechanism of action. Below are the list of topics in which we used QSARs recently:

• QSRR (retention time models) based methods to decrease of chance of false positive identification during suspect and non-target screening
• Prediction of acute toxicity of emerging contaminants on the water flea daphnia magna and pimephales promelas
• Prediction of Octanol–water partition/distribution coefficient (logKow/logD) of newly identified compounds

These activities are based on linear regression and requires certain steps for successful results. In our group, we are using an in-house software to achieve this (see the list of software section).