三次样条插值法计算药物在不同温度下的溶解度

目的 药物溶解度是药物的一个重要性质,该文拟用插值法从有限温度下的溶解度计算任意温度下的溶解度.方法 选择20种电解质作为模型药物,从文献中查得它们在不同温度下的溶解度,并分别用三次样条插值法和幂函数展开法从这些模型药物在0、10、30、40、60和80 ℃下溶解度计算得到它们在20 ℃下的溶解度,并与文献值作比较.结果 可用这两种方法计算药物在任意温度下的溶解度,且三次样条插值法计算优于幂展开法.不仅如此,插值法也可计算药物的其它一些重要性质,如不同温度下的比热容、临界相对湿度等.结论 三次样条插值法在计算药物性质中可广泛应用.

Calculating drug solubility at different temperature by cubicspline interpolation method

Objective To calculate the solubility at any temperature by cubic spline interpolation method according to the solubility at several temperatures.Methods Twenty drugs are selected as a model drugs and their solubility at different temperature is found from literature.The solubility of selected drugs at 20 ℃ is calculated by cubic spline interpolation method and Taylor series method according to the solubility at 0,10,30,40,60 and 80 ℃,which is compared with the solubility from literature.Results The result shows the solubility at any temperature can be calculated by the two methods and the calculated solubility at 20 ℃ by cubic spline interpolation method,which is better than that from Taylor series method.Furthermore,the other property of drugs,such the specific heat and critical relative humidity at different temperature can be calculated by cubic spline interpolation method.Conclusion The interpolation method can widely be used in the calculation of drug property.