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首页> 外文期刊>Chemistry and Ecology >Comparative quantitative structure-activity relationship (QSAR) study on acute toxicity of triazole fungicides to zebrafish
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Comparative quantitative structure-activity relationship (QSAR) study on acute toxicity of triazole fungicides to zebrafish

机译：三唑类杀菌剂对斑马鱼急性毒性的定量定量构效关系比较研究

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We employed two-dimensional quantitative structure-activity relationship (2D-QSAR) and hologram QSAR (HQSAR) methods to quantitatively investigate the mechanism and active site of toxicity for Danio rerio exposed to triazole fungicides. Our results showed that 2D-QSAR models constructed using the energy of the lowest unoccupied molecular orbit, the net C atom charges, the octanol-water partition coefficient and the molecular shape factor had higher predictive abilities. HQSAR models containing the fragment distinctions atoms (As), bonds (Bs), chirality (Ch) and donors and acceptors (D&A) had higher reliability. It was found that 2D-QSAR results explaining the toxicity mechanism were consistent with HQSAR. In summary, the hydrophobicity and shape/size of the molecule were the important factors influencing the toxic effect of these chemicals against D. rerio. In addition, electron exchange may occur between these fungicides and the target. The study provided a method to evaluate the environmental risk of chemicals with a similar structure, based on the QSAR models obtained.
机译：我们采用二维定量结构-活性关系（2D-QSAR）和全息图QSAR（HQSAR）方法定量研究了暴露于三唑类杀真菌剂的雷氏达尼奥的毒性机理和活性部位。我们的结果表明，使用最低未占据分子轨道的能量，净C原子电荷，辛醇-水分配系数和分子形状因子构建的2D-QSAR模型具有较高的预测能力。包含碎片区分原子（As），键（Bs），手性（Ch）以及供体和受体（D＆A）的HQSAR模型具有更高的可靠性。发现2D-QSAR结果解释了毒性机理与HQSAR一致。总而言之，分子的疏水性和形状/大小是影响这些化学物质对D. rerio的毒性作用的重要因素。另外，在这些杀真菌剂和靶之间可能发生电子交换。这项研究基于获得的QSAR模型，提供了一种评估结构相似的化学品的环境风险的方法。

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