Tebes-Stevens Caroline, Patel Jay M, Koopmans Michaela, Olmstead John, Hilal Said H, Pope Nick, Weber Eric J, Wolfe Kurt
U.S. Environmental Protection Agency, National Exposure Research Laboratory, Athens, GA 30605, United States.
ORISE Fellow, U.S. Environmental Protection Agency, National Exposure Research Laboratory, Athens, GA 30605, United States.
Chemosphere. 2018 Mar;194:94-106. doi: 10.1016/j.chemosphere.2017.11.137. Epub 2017 Nov 23.
Eight software applications are compared for their performance in estimating the octanol-water partition coefficient (K), 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 K 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.
对八个软件应用程序进行了比较，评估它们在估算多氯联苯、多溴二苯醚、多氯二苯并二恶英和多环芳烃数据集中的正辛醇-水分配系数（K）、熔点、蒸气压和水溶性方面的性能。将预测的属性值与从科学文献中汇编的经过整理的测量属性值数据集进行比较，同时仔细考虑用于这些疏水性化学品属性测量的分析方法。对于较高的K值和熔点以及较低的水溶性和蒸气压值，不同计算器预测值的变异性通常会增加。对于每种属性，在分析中包含的所有四类化学品中，没有单个计算器的性能优于其他计算器。由于计算器的性能因化学类别和属性值而异，建议使用多种使用不同估算算法的计算器计算值的几何平均值和中位数，作为比任何单个计算器的值更可靠的属性值估算。
