School of Marine and Environmental Science, Tianjin Marine Environmental Protection and Restoration Technology Engineering Center, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, People's Republic of China.
School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457, Tianjin, People's Republic of China.
Environ Sci Pollut Res Int. 2020 May;27(13):15454-15462. doi: 10.1007/s11356-020-08020-y. Epub 2020 Feb 19.
The n-octanol/water partition coefficient (logK) is widely used in the environmental, agricultural and pharmaceutical fields for the risk evaluation and application of organic chemicals. In this work, grounded on atomic distribution matrices, a norm index-based QSPR model was built for organic chemicals with 18 kinds of diverse structures. The statistical results (R = 0.9037, RMSE = 0.4515) showed that the QSPR model for describing the logK of organics was fitted well. Various validation results showed that the model had good robustness, good predictability and wide applicability. These satisfactory results indicated that the model was applicable for the logK description of organic chemicals and that norm descriptors were reliable and general for the description of organic structures. The model was relatively better at describing logK for aromatics, alcohols, nitriles, esters, amides, halogenated compounds, acids and amine compounds. The intensity of spatial branching and the space charge distribution intensity descriptors could have a greater impact on the logK value of a compound.
正辛醇/水分配系数（logK）在环境、农业和制药领域被广泛用于有机化学品的风险评估和应用。在这项工作中，基于原子分布矩阵，建立了一个包含 18 种不同结构的有机化学品的基于范数指标的定量构效关系（QSPR）模型。统计结果（R = 0.9037，RMSE = 0.4515）表明，该模型很好地拟合了描述有机物 logK 的 QSPR。各种验证结果表明，该模型具有良好的稳健性、良好的预测能力和广泛的适用性。这些令人满意的结果表明，该模型适用于描述有机化学品的 logK，范数描述符可用于可靠且全面地描述有机结构。该模型在描述芳香族化合物、醇类、腈类、酯类、酰胺类、卤代化合物、酸和胺类化合物的 logK 时效果相对更好。空间支化强度和空间电荷分布强度描述符可能对化合物的 logK 值有更大的影响。
