The Research On The Application Of Three Kinds Of QSAR Softwares In The Ecological Classification Of Chemicals Management

With the international strategic approach of chemical management, globally harmonized system of classification and labeling of chemicals (GHS) are demanded by countries in the premise of a large number of data for classification. Aquatic toxicity is the important criterion for claiffication and assessment based on environmental risk and ecological risk of chemicals. While there are a lot of limitations including long cycle test, high cost and problems associated with animal protection, it is very significant to find an effective, accurate and quick alternative method.As an alternative method, quantitative structure-activity relationship (QSAR) was widely used to predict chemical’s physico-chemicasl properties or biological activities according to his structure characteristics. Some QSAR softwares have been developed and widely used in environmental toxicology.Three QSAR software suits were utilized, including commercial TOPKAT, the T.E.S.T. and ECOSAR free available interanatinally, to predict fish96hour LC50of140compounds such as pesticides, benzene series, heterocyclic compounds, esters and alcohols. The fitting between three softwares was analyzed through linear regression. Meanwhile, the predicitivities of the three softwares for differenty compound groups were discussed through investigating the deviations and their links with logKow (octane-water partition coefficient) and BCF (biological concentration factor). The PBT profiler from EPA of U.S.A. was adopted to predict the characteristics of persistent, biological concentration and fish chlornic toxicity of the ten acute-toxcity compounds and29non-acute-toxcity compounds screened out by this study. The relationship between prediction results was discussed. Finally, the three softwares were applied for the priority control compounds in Jin Shan district by previous studies and the applicability of priority list for aquatic toxicity pollutants was discussed.Resluts indicated that three software suits were all meet predictivity requirement of fish96hour LC50of five kinds of representational compound. The prediction results can be used to preliminary screening of.chemicals for ecological classification and management. However, the precision and accuracy of the softwares were distinctly different for different types of compounds. The accuracies of T.E.S.T. and ECOSAR were87.9%and82.1%, respectively. Although TOPKAT has a lower coverage, the accuracy would reach91.1%if16unpredicted compounds were deleted. Therefore, T.E.S.T is recommended with priority for Pesticides, ECOSAR is for organic esters and TOPKAT is better for alcohols, heterocyclic compound and benzene series. The29chemicals from this study were basically consistent with PBT results. Therefore, it can be concluded that the combination of three softwares are applicable in preliminary screeing of environmental risk of chemicals.In addition, the priority control chemical list obtained by previous study in Jin Shan district was found not to be totally applicable to control of aquatic toxicity chemicals. But aquatic toxicity was overestimated by ECOSAR and the correlation with T.E.S.T. was the best based on comparison of prediction results.