The molecular topological research on acute toxicities of substituted arenes to aquatic organisms

2018 2nd International Workshop on Renewable Energy and Development

能源学;经济学

Feng, Hui^1 ; Chen, Yan^1 ; Yue, Wei^1 ; Feng, Changjun^1

School of Chemistry and Chemical Engineering, Xuzhou University of Technology, Xuzhou

221111, China^1

关键词: Acute toxicity;    Adjacency matrices;    Characteristic value;    Correlation coefficient;    Leave-one-out cross validations;    Linear regression equation;    Prediction capability;    Topological index;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/153/2/022035/pdf
DOI  :  10.1088/1755-1315/153/2/022035

来源: IOP

【 摘 要 】

A novel topological index (1 D) based on the adjacency matrix and atomic characteristic values (di , which is equal to (ni -1)2 mi -hi ) was derived in this paper. The index l D was defined as l D=Σ(di •dj )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.