QSPR modeling of stability constants of diverse 15-crown-5 ethers complexes using best multiple linear regression

摘要

Quantitative structure–property relationships (QSPR) models for the stability constants of 58 complexes of 1,4,7,10,13-pentaoxacyclopentadecane ethers (15C5) were established with the Comprehensive Descriptors for Structural and Statistical Analysis (CODESSA) program. Experimental stability constants (log K) for a diverse set of 58 complexes of 15C5 structures are correlated with computed structural descriptors using CODESSA. Stability constants for complexes of 15C5 ethers with potassium cation (K+) have been determined at 25 °C in methanol solution. Standard quantum chemistry packages are used for optimizing the molecular geometry and for semi-empirical quantum computations. The QSPR model for the stability constants (log K) is obtained by selecting descriptors from a wide diversity of constitutional, geometrical, topological, electrostatic, quantum chemical, and thermodynamic molecular descriptors. The best multilinear regression method (BMLR) encoded in CODESSA software was used to select significant descriptors for building multilinear QSPR model and the predictive power of model is estimated with the leave-one-out (LOO) cross-validation method. The proposed model can be used for the prediction of the stability constants of 15C5 complexes. The best QSPR model with five descriptors has R 2 = 0.9452, s 2 = 0.0110, and F = 67.0312.