How can CAChe be used to predict other properties e.g. environmental fate or octanol-saline partition coefficient?
A. CAChe directly calculates structure, energy, and electronic structure of molecules, providing properties such as heat of formation, dipole moment, HOMO energy, partial atomic charges, wavelengths of UV-visible absorption, etc. Using CAChe’s ProjectLeader spreadsheet interface to develop a Quantitative Structure Property Relationship (QSPR), you can correlate computer-calculated results to any measurable property of interest. This allows you to predict properties such as boiling point, toxicity, catalytic activity, acidity & basicity, antibacterial activity, vapor pressure, water solubility, reaction rate constants and many others. Using QSPR, you can predict values for your property of interest for compounds lacking experimental data, even for compounds which have never been synthesized. Q.
