PBT profiling of pre-registered substances – by QSAR ... - REACh

Conclusions
I. Structures for PRS-Inventory have been generated and
define the chemical space of REACH
II. Pre-registered substances were screened for PBT properties
I. P by EPISUITE BIOW
II. B, T by JRC models
III. Applicability domain of QSAR has been determined by
I. Fragments properties
II. Descriptors properties
IV. Applicability domain demonstrates that QSAR models do not
cover whole range of PRS and indicate areas for further
testing
V. Evaluation of the models with PPP data shows poor
performance but that the models applicability domain does
not cover PPP to an extent > 50%
VI. Comparison with PBT TCNES evaluation shows good
prediction of true negatives, but also prediction of many
false negatives
Thank you for your attention!
Special thanks to
Andrew Worth, Stefania Gotthardo (DG JRC
Computational Toxicology)
Andrew Yerin (ACD Labs)
Robert Frankiewicz (Simulations+)
Thomas Kraemer (German Federal
Environmental Agency)
Emilio Benfenati (CAESAR)
27
28