Institute of Environmental Sciences & Public Health, University of Gdańsk, Gdańsk, Poland.
J Environ Sci Health B. 2012;47(6):562-70. doi: 10.1080/03601234.2012.665719.
The octanol-air partition coefficients (K(OA)) of all 209 PCt-ABs were determined computationally to fill gaps on their environmentally relevant physical and chemical properties. These properties have been determined using two computational approaches: the semi-empirical quantum chemistry method for property parameterization (PM6) of the molecular orbital package (MOPAC) and density functional theory (DFT) method using B3LYP functional and 6-311++G** basis set in Gaussian 03 software and artificial neural network (ANN) predicting abilities. Both computational methods enabled estimation of log K(OA) partition coefficients of PCt-ABs with a similar accuracy and precision. The PM6 method compared to DFT was highly superior because it requires much less time, manpower and cost of hardware. The determined log K(OA) values of the investigated PCt-ABs for standard condition (25 °C) varied between 8.30 and 8.75 for Mono-; 8.71 and 9.92 for Di-; 9.58 and 10.72 for Tri-; 10.11 and 11.34 for Tetra-, 10.83 and 11.85 for Penta-; 11.24 and 12.36 for Hexa-; 11.87 and 12.66 for Hepta-; 12.31 and 12.97 for Octa-; 12.89 and 13.21 for Nona-Ct-ABs; and 13.17- and 13.49 for Deca-Ct-AB. PCt-ABs, in view of these log K(OA) values, can be classified as compounds of relatively low (Mono-, Di- and some of Tri- Ct-ABs with values of log K(OA) around 8 to 10) environmental mobility (most of Tri- to Nona-Ct-ABs and Deca-Ct-AB homologues with values of log K(OA) >10), and with a potential to be adsorbed by soil particles.
所有 209 种 PCt-AB 的辛醇-空气分配系数（K(OA)）均通过计算确定，以填补其与环境相关的物理和化学性质的空白。这些性质是通过两种计算方法确定的：分子轨道包（MOPAC）的半经验量子化学方法进行属性参数化（PM6）和密度泛函理论（DFT）方法，使用 Gaussian 03 软件中的 B3LYP 函数和 6-311++G**基组，以及人工神经网络（ANN）预测能力。这两种计算方法都能够以相似的精度和准确性估计 PCt-AB 的 log K(OA)分配系数。PM6 方法与 DFT 相比具有高度优势，因为它需要更少的时间、人力和硬件成本。对于标准条件（25°C），研究的 PCt-AB 的 log K(OA)值在单-（8.30 到 8.75）、双-（8.71 到 9.92）、三-（9.58 到 10.72）、四-（10.11 到 11.34）、五-（10.83 到 11.85）、六-（11.24 到 12.36）、七-（11.87 到 12.66）、八-（12.31 到 12.97）、九-（12.89 到 13.21）、非-（13.17 到 13.49）和十-（13.17 到 13.49）Ct-AB 之间变化。从这些 log K(OA)值来看，PCt-AB 可以被归类为环境迁移性相对较低的化合物（单-、双-和一些三- Ct-AB，log K(OA) 值在 8 到 10 左右）（大多数三-到九-和十- Ct-AB 及其同系物，log K(OA) 值大于 10），并且有可能被土壤颗粒吸附。
