Determination of Solubilities and n-Octanol/Water Partition Coefficients and QSPR Study for Substituted Phenols
A shake-flask method was employed to determine the water solubility (−lgS w) and n-octanol/water partition coefficient (lgK ow) of 20 substituted phenols at 298.15 K. And optimized calculation was carried out at B3LYP/6-311G** level with DFT method. Afterwards the obtained parameters were taken as theoretical descriptors to establish the QSPR models for predicting −lgS w and lgK ow, in which the conventional correlation coefficients (R 2) are 0.9800 and 0.9941, respectively. The two models were further validated by variance inflation factors (VIF) and t-test. Upon comparison, the stability and predictive power are more advantageous than those based on AM1 molecular orbital method and molecular connectivity method.
KeywordsWater solubility (−lgSw) n-Octanol/water partition coefficient (lgKow) Quantitative structure–property relationships (QSPR) Substituted phenol
We are grateful to the financially supports from the National Natural Science Foundation of China (20737001, 20477018).
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