Correlation of Reversed-Phase Capacity Factors for Barbiturates with Biological Activities, Partition Coefficients, and Molecular Connectivity Indices

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Abstract
The chromatographic properties of 23 5,5-disubstituted barbiturates and one 5,5-disubstituted-2-thiobarbiturate are described. The log k′ values for these compounds were determined on two octadecylsilane bonded stationary phases using an eluent of methanol/water. Regression analysis was used to describe the relationship of log k′ to log P and pC. The molecular connectivity indices (χ) through the sixth order were calculated for the 24 barbiturates and compared with the log k′, log P, and pC data. The χ terms are numerical values which are fundamental in definition and describe quantitatively the adjacency relationships in the molecular structure. High correlations were observed between measured log k′ values and the molecular connectivity indices. The same structural features were important to the reversed-phase retention of barbiturates regardless of mobile phase composition or column. The χ terms were also highly correlated with pC and log P.

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