QSAR Studies on Toxicity of Organic Compounds to Chlorella vulgaris

摘要

The quantitative structure-activity relationships (QSAR) studies on toxicity of 91 organic compounds to Chlorella vulgaris have been performed by using ν-support vector machine(ν-SVM) algorithm and taking the 2D-autocorrelation descriptors as the structural parameters based on variable selection with particle swarm optimization(PSO) methed. The correlation coefficient(R2) and Q2cv of PSO-ν-SVM model in the training set are respectively 0.9469 and 0.7216, and R2a in the test set is 0.9446 while the R2 ??Q2cv and R2 a of training set and test set of the reference model are 0.9340??0.9090 and 0.9290, respectively. The result shows that the QSAR model has better stability and prediction ability, so this model is a good reference for the study on toxicity of organic compounds to Chlorella vulgaris.