Estimation of physical properties by COSMO method

The COSMO method predicts physical properties such as solubility and partition coefficients based on molecular charge distribution information (σ-profiles). In J-OCTA, σ-profiles can be calculated in conjunction with Gaussian, and by incorporating machine learning, high-speed property prediction and material screening become possible. High agreement with experimental values has been confirmed, and further expansion of the application range is expected.

Use Cases Highlights

Property estimation based on molecular charge distribution
Easy evaluation of physical properties such as partition coefficients

Estimation of physical properties from molecular charge distribution

The surface charge distribution and σ-profile of an acetone molecule are shown. The σ-profile quantitatively represents molecular polarity and hydrophilicity/hydrophobicity tendencies, and serves as fundamental data for property prediction.

σ-profile and surface charge distribution of acetone molecules

Easy evaluation of physical properties such as partition coefficients

A comparison between predicted and experimental values of the water–octanol partition coefficient (Kow) using σ-profiles is shown. The predicted values are in good agreement with experimental values, demonstrating the high accuracy of the COSMO method.

Comparison between Kow calculated from σ-profiles and experimental values

Reference

[1] A. Klamt, J. Phys. Chem. 1995, 99, 7, 2224 （https://doi.org/10.1021/j100007a062）
[2] S.-T. Lin and S. I. Sandler, Ind. Eng. Chem. Res., 2002, 41, 899 （https://doi.org/10.1021/ie001047w）
[3] D. O. Abranches et al., JCTC, 2023, 19, 9318 （https://doi.org/10.1021/acs.jctc.3c01003）

Details of analysis