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Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol/water partition coefficient (lgKow),three-parameter (energy of the highest occupied molecular orbital (EHOMO),the most positive atomic net charges of molecule (q+) and molecular average polari-zability (α)) dependent equations were developed using structural parameters as theoretical des-criptors. Especially,lgKow dependent equation calculated at the HF/6-311G** level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison,the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.
Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of octanol / water partition coefficient (lgKow), three-parameter (energy of the highest committed molecular orbital (EHOMO), the most positive atomic net charges of molecule (q +) and molecular average polari-zability (α)) dependent equations were developed using structural parameters as theoretical des-criptors. Especially, lgKow dependent equation calculated at the HF / 6-311G ** level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods and used to predict lgKow of eight designed compounds. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from molecular property calculator program.