The Molecular Topological Research On Acute Toxicities Of Substituted Arenes To Aquatic Organisms

A novel topological index (D-1) 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 D-1 was defined as D-1=Sigma(d(i).d(j))(0.5). The linear regression equations of D-1, lgK(ow) and acute toxicities for substituted arenes to aquatic organisms were proposed as follows: -1gEC(50)=2.391+0.025(1)D+0.2381gK(ow); -1gLC(50) = 2.192 + 0.021 D-1 + 0.4141gK(ow). The correlation coefficients (R-2) and the leave-one-out (LOO) cross validation R-cv(2) for the EC50 and LC50 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.