Pbkp_rediction of the aqueous solubility of diverse compounds by 2D-QSPR

Abstract:

Non conformational QSPR models were built for the aqueous solubility (mol/L) at 25 °C of 5610 structurally heterogeneous compounds, including pesticides, drugs and solvents, among others, with a wide range of aqueous solubility. The experimental database was taken from the WATERNT module for solubility estimation of the EPI Suite program. A large set of 23,723 conformation-independent molecular descriptors was explored to obtain trustworthy but simple multivariable linear regression models. It is found that four selected molecular descriptors improve the pbkp_redictive capacity of the WATERNT program, thus achieving satisfactory pbkp_redictions for the water solubility through an alternative methodology.

Año de publicación:

2020

Keywords:

• quantitative structure-property relationships
• Conformation-independent molecular descriptors
• Linear regression models
• Aqueous solubility

Fuente:

scopus