QSTR model for toxicity of OPs based on MEDV
Ruqiong Qin · 2016
Organophosphorus pesticides (OPs) are some of the most prevalent pollutants in the total environment and receive more and more concerns as a group of ubiquitous potential persistent organic pollutants.Using the variable selection and modeling based on prediction (VSMP), the molecular electronegativity distance vector (MEDV) derived directly from the molecular topological structures was employed to develop a quantitative structure-toxicity relationship (QSTR) model between the toxicity and MEDV descriptors of 22 OPs.The QSTR model showed a good estimation ability with a correlation coefficient (r 2 ) of 0.9781 and a high stability with a leave-one-out cross-validation correlation coefficient (q 2 ) of 0.9519.Main structural factors influencing the toxicity of OPs are the substructures expressed by three atomic groups -CH3、>N -、-O-(or-S-).The QSTR model was Internal validation and External validation, and was shown that the QSTR model was bootstrapping and high predictive ability.