比较了八个软件应用程序在估算辛醇-水分配系数(Kow)方面的性能,熔点,多氯联苯数据集的蒸汽压和水溶性,多溴联苯醚,多氯二苯并二恶英,和多环芳烃。将预测的性质值与从科学文献汇编的测量的性质值的精选数据集进行比较,其中仔细考虑用于这些疏水性化学品的性质测量的分析方法。对于较高的Kow值和熔点值以及较低的水溶解度和蒸气压值,来自不同计算器的预测值的可变性通常会增加。对于每个属性,对于分析中包含的所有四个化学类别,没有单个计算器优于其他计算器。由于计算器性能因化学类别和属性值而异,使用不同估计算法的多个计算器的计算值的几何平均值和中位数被推荐为比任何单个计算器的值更可靠的属性值估计。
Eight software applications are compared for their performance in estimating the octanol-water partition coefficient (Kow), melting point, vapor pressure and water solubility for a dataset of polychlorinated biphenyls, polybrominated diphenyl ethers, polychlorinated dibenzodioxins, and polycyclic aromatic hydrocarbons. The predicted property values are compared against a curated dataset of measured property values compiled from the scientific literature with careful consideration given to the analytical methods used for property measurements of these hydrophobic chemicals. The variability in the predicted values from different calculators generally increases for higher values of Kow and melting point and for lower values of water solubility and vapor pressure. For each property, no individual calculator outperforms the others for all four of the chemical classes included in the analysis. Because calculator performance varies based on chemical class and property value, the geometric mean and the median of the calculated values from multiple calculators that use different estimation algorithms are recommended as more reliable estimates of the property value than the value from any single calculator.