Jouybana Abolghasem, Khoubnasabjafari Maryam, Acree William Eugene
Faculty of Pharmacy and Drug Applied Research Centre, Tabriz University of Medical Sciences, Tabriz 51664, Iran.
Chem Pharm Bull (Tokyo). 2006 Aug;54(8):1124-30. doi: 10.1248/cpb.54.1124.
Quantitative structure property relationships were proposed to calculate the binary interaction terms of the Jouyban-Acree model using coefficients of Abraham solvational models. The applicability of the proposed methods for reproducing solubility data of anthracene in binary solvents has been evaluated using 56 solubility data sets collected from the literature. The mean percentage deviation (MPD) of experimental and calculated solubilities, using predicted mole fraction solubility of anthracene in solvents 1 and 2, has been computed as a measure of accuracy and the MPD of the proposed methods were 5.5 and 4.2%. The accuracy of the method was compared with that of a previously reported method where the MPD was 14.4% and the mean differences between proposed and previous methods was statistically significant. To provide a predictive model, solubility of anthracene was computed using Abraham solvational models and employed to predict the solubility in binary solvents using derived model constants of Jouyban-Acree model and the obtained MPDs were 37.9 and 22.2%, respectively.
提出了定量结构-性质关系，以利用亚伯拉罕溶剂化模型的系数计算Jouyban-Acree模型的二元相互作用项。使用从文献中收集的56个溶解度数据集，评估了所提出方法在再现蒽在二元溶剂中溶解度数据方面的适用性。已计算出实验溶解度与计算溶解度的平均百分比偏差（MPD），该偏差使用蒽在溶剂1和2中的预测摩尔分数溶解度作为准确性的度量，所提出方法的MPD分别为5.5%和4.2%。将该方法的准确性与先前报道的方法进行了比较，先前方法的MPD为14.4%，所提出方法与先前方法之间的平均差异具有统计学意义。为了提供一个预测模型，使用亚伯拉罕溶剂化模型计算了蒽的溶解度，并使用Jouyban-Acree模型的推导模型常数来预测其在二元溶剂中的溶解度，得到的MPD分别为37.9%和22.2%。
