Air to brain, blood to brain and plasma to brain distribution of volatile organic compounds: linear free energy analyses
Air to brain, blood to brain and plasma to brain distribution of volatile organic compounds: linear free energy analyses
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DOI：
10.1016/j.ejmech.2006.01.004
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发表时间：
2006-04-01
影响因子：
6.7
通讯作者：
Acree, William E., Jr.
中科院分区：
文献类型：
--
作者：
Abraham, Michael H.;Ibrahim, Adam;Acree, William E., Jr.
挥发性有机化合物（VOCs）从空气到大脑的分配系数K（大脑）已收集了81种化合物（空气到人脑和空气到大鼠大脑）。对于81种VOCs，线性自由能方程（LFER）将log K（脑）与R（2）= 0.923和S.D. = 0.346 log单位。使用训练集和测试集给出了0.35-0.40 log单位的预测评估。log K（脑）与我们先前列出的log K（血液）值的组合使得能够获得78种VOC的血液-脑分配，如109 P（b-脑）。这些值可以与R（2）= 0.725和S. D. = 0.203 log单位;使用训练和测试集允许对0.16-0.20 log单位的log P（b-脑）进行预测评估。有21种VOCs的空气-血浆比值可用。当这些数据与空气与血液和空气与大脑的数据相结合时，99种VOC的（血液或血浆）与大脑之间的分配值P（bp-大脑）可用。LFER将该数据与R（2）= 0.703和S.D. = 0。197个对数单位;使用训练和测试集可以预测0.15-0.20个对数单位的log P（bp-脑）。(c)2006年爱思唯尔SAS。All rights reserved.
Partition coefficients, K(brain), for volatile organic compounds, VOCs, from air to brain have been collected for 81 compounds (air to human brain and air to rat brain). For the 81 VOCs a linear free energy equation (LFER) correlates log K(brain) with R(2) = 0.923 and S.D. = 0.346 log units. Use of training and test sets gives a predictive assessment of 0.35-0.40 log units. Combination of log K(brain) with our previously listed values of log K(blood) enables blood to brain partition, as 109 P(b-brain), to be obtained for 78 VOCs. These values can be correlated with R(2) = 0.725 and S.D. = 0.203 log units; use of training and test sets allows a predictive assessment for log P(b-brain) of 0.16-0.20 log units. Values for air to plasma were available for 21 VOCs. When these data were combined with the data on air to blood and air to brain, values for partition between (blood or plasma) to brain, P(bp-brain) were available for 99 VOCs. A LFER correlates this data with R(2) = 0.703 and S.D. = 0. 197 log units; use of training and test sets allows a predictive assessment for log P(bp-brain) of 0.15-0.20 log units. (c) 2006 Elsevier SAS. All rights reserved.