文章基本信息

标题：The molecular topological research on acute toxicities of substituted arenes to aquatic organisms
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作者：Hui Feng ; Yan Chen ; Wei Yue 等
期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2018
卷号：153
期号：2
页码：022035
DOI：10.1088/1755-1315/153/2/022035
语种：English
出版社：IOP Publishing
摘要：A novel topological index (¹ D) based on the adjacency matrix and atomic characteristic values (d_i , which is equal to (n_i –1)² m_i –h_i ) was derived in this paper. The index ^l D was defined as ^l D=Σ(d_i d_j )^0.5. The linear regression equations of ^l D, lgK _ow and acute toxicities for substituted arenes to aquatic organisms were proposed as follows: -lgEC ₅₀=2.391+0.025¹ D+0.238lgK _ow; -lgLC ₅₀ = 2.192 + 0.021 ¹ D +0.414lgK _ow. The correlation coefficients (R ²) and the leave-one-out (LOO) cross validation R _cv ² for the EC ₅₀ and LC ₅₀ models were 0.881 and 0.852, 0.939 and 0.916, respectively. The QSAR models have favorable correlation, as well as robustness and good prediction capability by R _cv ², V _IF tests. These results were better than those reported in the literatures.