Chen, Deliang published the artcileThermodynamics-based model construction for the accurate prediction of molecular properties from partition coefficients, Safety of n-Octanol, the main research area is computational chem linear free energy relationship mol properties; noncovalent interaction partition coefficient quant structure properties; computational chemistry; linear free energy relationships; molecular properties; noncovalent interactions; partition coefficient; quantitative structure-property relationships.
Developing models for predicting mol. properties of organic compounds is imperative for drug development and environmental safety; however, development of such models that have high predictive power and are independent of the compounds used is challenging. To overcome the challenges, we used a thermodn.-based theor. derivation to construct models for accurately predicting mol. properties. The free energy change that determines a property equals the sum of the free energy changes (ΔGFs) caused by the factors affecting the property. By developing or selecting mol. descriptors that are directly proportional to ΔGFs, we built a general linear free energy relationship (LFER) for predicting the property with the mol. descriptors as predictive variables. The LFER can be used to construct models for predicting various specific properties from partition coefficients Validations show that the models constructed according to the LFER have high predictive power and their performance is independent of the compounds used, including the models for the properties having little correlation with partition coefficients The findings in this study are highly useful for applications in drug development and environmental safety.
Frontiers in Chemistry (Lausanne, Switzerland) published new progress about Drug discovery. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts