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Computational Chemistry 2026

Prediction of the Hydrophobic Character of Aromatic Amines by Quantum Chemistry and QSPR Methods: The Case of Aniline and Its Derivatives

DOI: 10.4236/cc.2026.144007, PP. 105-130

Fatogoma Diarrassouba, Kafoumba Bamba, Nahossé Ziao

Keywords: Quantum Chemistry, QSPR Model, Statistical Data Analysis, Aniline

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Abstract:

This study established a relationship between the water/octanol partition coefficient (LogP) and molecular descriptors from quantum chemistry using a QSPR approach. To this end, a QSPR model based on three molecular descriptors, namely ionization energy (IE), total electronic energy (E_T), and dipole moment (μ), was developed. To evaluate the quality, robustness, and predictive power of the resulting model, several statistical and validation parameters were calculated ( $R^{2} = 0.9501$ ; $R_{a d j u s t e d}^{2} = 0.9386$ ; s = 0.2000; F = 82.5446; $Q_{L O O}^{2} = 0.9149$ ; $\overset{ˉ}{r_{m}^{2} (L O O)} = 0.6651$ ; $Δ r_{m}^{2} (L O O) = 0.0000$ ; $Q_{e x t}^{2} = 0.9825$ ; $\overset{ˉ}{r_{m}^{2} (t e s t)} = 0.9013$ ; $Δ r_{m}^{2} ($

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