Kühne Ralph, Ebert Ralf-Uwe, Schüürmann Gerrit
Department of Chemical Ecotoxicology, UFZ Centre for Environmental Research, Permoserstrasse 15, 04318 Leipzig, Germany.
Environ Sci Technol. 2005 Sep 1;39(17):6705-11. doi: 10.1021/es050527h.
A new model to estimate the temperature dependency of Henry's law constant in water for organic compounds from the two-dimensional structure is presented. Air/water partition enthalpies of 456 chemicals were fitted to 46 substructural parameters with a squared correlation coefficient r2 of 0.81 and a standard error of 7.1 kJ/mol. The compound set covers various organic compound classes with the atom types C, H, N, O, F, Cl, Br, I, and S. Application of the model together with experimental data for 25 degrees C to a set of 462 compounds with 2119 experimental Henry's law constants at temperatures below 20 degrees C yields a predictive squared correlation coefficient q2 of 0.99 and a standard error of 0.21 logarithmic units. The prediction capability is further evaluated using cross validation and permutation.
提出了一种根据二维结构估算有机化合物在水中亨利定律常数温度依赖性的新模型。456种化学物质的气/水分配焓与46个子结构参数进行拟合，平方相关系数r2为0.81，标准误差为7.1 kJ/mol。该化合物集涵盖了含有C、H、N、O、F、Cl、Br、I和S原子类型的各种有机化合物类别。将该模型与25℃的实验数据应用于一组462种化合物，这些化合物在低于20℃的温度下有2119个实验亨利定律常数，预测平方相关系数q2为0.99，标准误差为0.21对数单位。使用交叉验证和排列进一步评估预测能力。
