Abraham Michael H, Ibrahim Adam
Department of Chemistry, University College London, London, Middlesex, UK.
Eur J Med Chem. 2006 Dec;41(12):1430-8. doi: 10.1016/j.ejmech.2006.07.012. Epub 2006 Sep 22.
Partition coefficients, K(fat), from air to human fat and to rat fat have been collected for 129 volatile organic compounds, VOCs. A linear free energy relationship, LFER, correlates the 129 values of log K(fat) with R(2)=0.958 and a standard deviation, S.D., of 0.194 log units. Use of training and test sets gives a predictive assessment of around 0.20 log units. Combination of log K(fat) with our previously listed values of log K(blood) enables blood/plasma to fat partition coefficients, as log P(fat), to be obtained for 126 VOCs. These values can be correlated with R(2)=0.847, S.D.=0.304 log units; the latter is also our assessment of the predictive capability of the LFER. Values of log P(fat) have been collected for 46 drugs, and can be fitted to an LFER with R(2)=0.811 and S.D.=0.355 log units. Unlike partition into brain or muscle, the data for VOCs and drugs cannot be combined. There are marked discrepancies for PCBs for which partition from blood/plasma into fat is very much less than that calculated from the data on VOCs or from the data on drugs.
已收集了129种挥发性有机化合物（VOCs）从空气到人体脂肪和大鼠脂肪的分配系数K（脂肪）。一种线性自由能关系（LFER）将129个log K（脂肪）值关联起来，相关系数R² = 0.958，标准偏差S.D.为0.194对数单位。使用训练集和测试集得出的预测评估约为0.20对数单位。将log K（脂肪）与我们之前列出的log K（血液）值相结合，可得到126种VOCs的血液/血浆与脂肪的分配系数，即log P（脂肪）。这些值的相关系数R² = 0.847，S.D. = 0.304对数单位；后者也是我们对LFER预测能力的评估。已收集了46种药物的log P（脂肪）值，并且可以将其拟合到一个相关系数R² = 0.811，S.D. = 0.355对数单位的LFER中。与分配到脑或肌肉不同，VOCs和药物的数据不能合并。对于多氯联苯（PCBs）存在明显差异，其从血液/血浆到脂肪的分配远低于根据VOCs数据或药物数据计算得出的值。
