[Analysis Example] Estimation of physical properties by COSMO method

Physical property prediction by COSMO-RS[1] and COSMO-SAC[2] is widely used as a prediction method for various physical properties of molecular systems. COSMO method computes the σ profile of the charge-distribution around a molecule based on the electronic-state computation, and discusses the free-energy and activity of the condensed system based on the σ profile.

In J-OCTA, the σ profile can be calculated by the software IF with Gaussian and can be used for predicting various physical properties. High-throughput calculations can also be used to screen materials using high-speed σ profile calculations with machine learning models. [3]

Fig. 1 shows the charge distribution and σ profile of acetone molecule.
Fig. 2 shows the predicted water-octanol partition coefficient Kow using the σ profile. It can be confirmed that it agrees well with the experimental value [2].

We will continue to expand the scope of application of COSMO method to estimate physical properties.

Fig. 1: σ profile and surface charge distribution of acetone molecules.

Fig. 2: Comparing Kow calculated from σ profiles with experimental data.