Comparison of seven in silico tools for evaluating of daphnia and fish acute toxicity: case study on Chinese Priority Controlled Chemicals and new chemicals

• Main Authors: Fan, D. (Author), Gu, W. (Author), Ji, G. (Author), Liu, J. (Author), Liu, M. (Author), Shi, L. (Author), Wang, Z. (Author), Xu, Y. (Author), Yin, W. (Author), Zhou, L. (Author)
• Format: Article
• Language: English
• Published: BioMed Central Ltd 2021
• Subjects: animal; Animals; Aquatic toxicity; Category; Chemical hazards; Chemicals; China; Computational chemistry; computer simulation; Computer Simulation; Daphnia; Experimental values; Fish; Forecasting; In silico; In-silico models; Prediction accuracy; Predictive abilities; Predictive analytics; Predictive models; QSAR; Quantitative evaluation; quantitative structure activity relation; Quantitative Structure-Activity Relationship; Risk assessment; toxicity; Toxicity; water pollutant; Water Pollutants, Chemical; Water solubilities
• Online Access: View Fulltext in Publisher

 Background: A number of predictive models for aquatic toxicity are available, however, the accuracy and extent of easy to use of these in silico tools in risk assessment still need further studied. This study evaluated the performance of seven in silico tools to daphnia and fish: ECOSAR, T.E.S.T., Danish QSAR Database, VEGA, KATE, Read Across and Trent Analysis. 37 Priority Controlled Chemicals in China (PCCs) and 92 New Chemicals (NCs) were used as validation dataset. Results: In the quantitative evaluation to PCCs with the criteria of 10-fold difference between experimental value and estimated value, the accuracies of VEGA is the highest among all of the models, both in prediction of daphnia and fish acute toxicity, with accuracies of 100% and 90% after considering AD, respectively. The performance of KATE, ECOSAR and T.E.S.T. is similar, with accuracies are slightly lower than VEGA. The accuracy of Danish Q.D. is the lowest among the above tools with which QSAR is the main mechanism. The performance of Read Across and Trent Analysis is lowest among all of the tested in silico tools. The predictive ability of models to NCs was lower than that of PCCs possibly because never appeared in training set of the models, and ECOSAR perform best than other in silico tools. Conclusion: QSAR based in silico tools had the greater prediction accuracy than category approach (Read Across and Trent Analysis) in predicting the acute toxicity of daphnia and fish. Category approach (Read Across and Trent Analysis) requires expert knowledge to be utilized effectively. ECOSAR performs well in both PCCs and NCs, and the application shoud be promoted in both risk assessment and priority activities. We suggest that distribution of multiple data and water solubility should be considered when developing in silico models. Both more intelligent in silico tools and testing are necessary to identify hazards of Chemicals. © 2021, The Author(s).