Table 1 Summary of the predictive tools
Parameters | ECOSAR | T.E.S.T. | Danish Q.D. | VEGA | KATE | Read Across | Trent Analysis |
|---|---|---|---|---|---|---|---|
Version | V2.0 | V4.2.1 | Not available | V1.1.5 | 2020 V1.0 | QSARToolbox V4.4 | QSARToolbox V4.4 |
AD definition | KOW range | Structural similarity | Not available | Five AD index | KOW range | Kow range and functional groups similarity | Kow range and functional groups similarity |
AD judge | Manually | Automatic | Automatic | Automatic | Automatic | Automatic | Automatic |
Algorithm | QSAR, Linear regression | QSAR, Hierarchical clustering, Single model, Group contribution, FDA, Nearest neighbor | QSAR, Leadscope: partial least squares, partial logistic regression; SciQSAR: regression on principal components and partial least squares regression, et.al. | Seven models for fish, covering QSAR and Read Across; two QSAR models for Daphnia magna, | QSAR, Linear regression | Chemical Category | Chemical Category |
Daphnia | Daphnia magna, Daphnia pulex | Daphnia magna | Daphnia magna | Daphnia magna | Daphnia magna | Daphnia magna | Daphnia magna |
Training sets size of daphnia | 1000 | 353 | 626 | Not available | 562 | > 1 | > 1 |
Fish species | Lepomis macrochirus, Cyprinus carpio, Pimephales promelas, Poecilia reticulate, Oncorhynchus mykiss, Oryzias latipes, and Brachydanio rerio | Pimephales promelas | Pimephales promelas | Pimephales promelas, et.al. | Oryzias latipes, Pimephales promelas | Actinopterygii | Actinopterygii |
Training sets size of fish | 1000 | 823 | 565 | Not available | 535 | > 1 | > 1 |