部分酯类化合物对四膜虫毒性的全息QSAR分析

Holographic QSAR Study of Toxicity of Selected Esters to Tetrahymena Pyriformis

全息定量结构活性相关分析(HolographicQSAR或HQSAR)能快速而简便的产生高统计质量和预测能力的QSAR模型。采用HQSAR分析了30个酯类化合物对四膜虫的毒性与分子结构之间的关系,及分子碎片大小和全息长度对QSAR模型的影响,得到的最佳QSAR模型的R2为0.981,Q2为0.912。此外还应用色码讨论了离群值产生的可能原因。

Holographic QSAR (HQSAR) can rapidly and conveniently generate a QSAR model with high statistical quality and good predictability. This study explores the quantitative relationship between the toxicity of 30 esters to ciliate tetrahymena pyriformis and their chemical structures, considering the effects of fragment size and hologram length on QSAR models. The best QSAR model derived from HQSAR analysis has its R^(2 )= 0.981, Q^(2) =0.912.The color codes were used to explain probable cause of the outliers.