Research Group of Environmental Chemistry, Ecotoxicology & Food Toxicology, Institute of Environmental Sciences & Public Health, University of Gdańsk, Gdańsk, Poland.
J Environ Sci Health A Tox Hazard Subst Environ Eng. 2012;47(3):450-61. doi: 10.1080/10934529.2012.646142.
Environmentally relevant partitioning properties such as the sub-cooled vapor pressures (log PL) have been predicted for 399 congeners of chloro-trans-azoxybenzene (C-t-AOBs) by two computational methods. The quantitative structure-property relationship (QSPR), an approach which is based on geometry optimalization and quantum-chemical structural descriptors in RM1 and DFT methods and artificial neural networks (ANNs), an approach that predicts abilities that give similar results of estimated log P(L) and the accuracy of the methods was also similar. The RM1 method was less time consuming and less costly compared to calculations by the DFT method. Estimated from the RM1 and DFT methods of log P(L) values of 399 Ct-AOBs varied between -1.98 to -0.93 and -1.83 to -0.79 for Mono-, 3.12 to -1.46 and -3.00 to -1.46 for Di-, -4.03 to -1.39 and -3.53 to -1.67 for Tri-, -4.75 to -2.33 and -4.59 to -1.91 for Tetra-, -5.37 to -2.59 and -5.42 to -2.09 for Penta-, -5.82 to -2.88 and -5.66 to -2.58 for Hexa-, -5.88 to -3.24 and -5.60 to -2.93 for Hepta-, -6.28 to -4.33 and -5.60 to -4.29 for Octa-, -6.54 to -5.28 and -5.66 to -4.93 for NonaCt-AOBs, and -6.59 and -5.61 for DecaCt-AOB. According to a common classification of environmental contaminants and by sub-cooled vapor pressure values, MonoCt-AOBs and a few of the Di- and TriCt-AOBs (log P(L)from -2 to 0) fall into the group of compounds that are relatively well mobile in the ambient environment, while most of the Di- to HeptaCt-AOBs (log P(L) < -4 to -2) mobility is relatively weak. Octa- and NonaCt-AOBs and DecaCt-AOB (log P(L) < -4) are also weak mobile contaminants.
环境相关的分配性质，如过冷蒸气压（log PL），已通过两种计算方法预测了 399 种氯代反式偶氮苯（C-t-AOBs）同系物。定量构效关系（QSPR）是一种基于几何优化和 RM1 与 DFT 方法中的量子化学结构描述符的方法，以及人工神经网络（ANNs），这是一种预测能力的方法，可给出相似的估计 log P（L）值和方法的准确性。与 DFT 方法相比，RM1 方法耗时更少，成本更低。从 RM1 和 DFT 方法估算的 399 种 Ct-AOB 的 log P（L）值在-1.98 到-0.93 和-1.83 到-0.79 之间，对于单取代物；在 3.12 到-1.46 和-3.00 到-1.46 之间，对于二取代物；在-4.03 到-1.39 和-3.53 到-1.67 之间，对于三取代物；在-4.75 到-2.33 和-4.59 到-1.91 之间，对于四取代物；在-5.37 到-2.59 和-5.42 到-2.09 之间，对于五取代物；在-5.82 到-2.88 和-5.66 到-2.58 之间，对于六取代物；在-5.88 到-3.24 和-5.60 到-4.29 之间，对于七取代物；在-6.28 到-4.33 和-5.60 到-4.29 之间，对于八取代物；在-6.54 到-5.28 和-5.66 到-4.93 之间，对于九取代物；在-6.59 和-5.61 之间，对于十取代物。根据环境污染物的常见分类和过冷蒸气压值，单取代物和少数二取代物和三取代物（log P（L）为-2 至 0）属于在环境中相对易移动的化合物组，而大多数二取代物至七取代物（log P（L）<-4 至-2）的移动性较弱。八取代物、九取代物和十取代物（log P（L）<-4）也是较弱的移动性污染物。
