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目的利用生物胶束色谱(biopartitioning micellar chromatography,BMC)建立黄酮类化合物保留-药动学性质定量关系(quantitative retention activity relationship,QRAR)预测模型。方法测定化合物在pH=7.4的0.05 mol/L Brij35缓冲盐流动相中的保留时间并计算保留因子,对保留因子与文献报道药代动力学参数进行拟合,建立QRAR模型,并对模型相关性和预测能力进行评价。结果在最佳流动相条件下,半衰期(T1/2)、表观分布容积(Vd)和总清除率(Cl)的QRAR模型的相关系数分别为0.938、0.898和0.837,在置信度99%的水平上有统计学意义(P<0.01),模型标准差分别为41.929、19.528和0.139。交叉验证结果显示,模型校正集均方根误差(RMSEC)、交互验证均方根误差(RMSECV)、以内插值替换的交互验证均方根误差(RMSECVi)具有可比性,符合预测性能统计学要求。结论构建的黄酮类化合物药代动力学性质QRAR模型具有较好的相关性和预测性能。
Objective To establish a predictive model of quantitative retention activity relationship (QRAR) of flavonoids by biopartitioning micellar chromatography (BMC). Methods The retention times of compounds in the mobile phase of 0.05 mol / L Brij35 buffered saline solution at pH 7.4 were calculated and the retention factors were calculated. The retention factors were fitted to reported pharmacokinetic parameters and the QRAR model was established. And forecasting ability to evaluate. Results The correlation coefficients of QRAR model with half-life (T1 / 2), apparent volume of distribution (Vd) and total clearance (Cl) were 0.938, 0.898 and 0.837 respectively under the optimal mobile phase conditions. (P <0.01), the standard deviation of the model were 41.929, 19.528 and 0.139 respectively. Cross-validation results showed that RMSEC, RMSECV, RMSECVi, which were replaced by interpolation, were comparable and were in line with prediction performance statistics. Conclusion The QRAR model of pharmacokinetics of flavonoids has good correlation and predictability.