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Computational methods and tools to support of chemical safety and sustainability assessment
Published on Feb 01, 202317 Views
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Chapter list
Computational methods and tools in support of chemical safety and sustainability assessment00:00
My focus00:10
In silicomethodsin computationaltoxicology01:42
Outline03:19
(Quantitative) StructureRelationship04:39
REACH and QSAR06:13
Regulatory use of QSAR07:11
Regulatory Toxicology08:33
QSAR11:01
SW for QSAR 11:23
Applicability Domain Index (ADI) - 112:21
Applicability Domain Index (ADI) - 212:53
ADI outcome14:00
Paradigm shift in toxicology in 21st century14:55
Adverse outcome pathways 16:16
Modelling MIEs with QSAR17:44
Modelling of Neuro toxicity19:16
Modelling of Neuro-developmental toxicity20:11
QSARs for individual MIEs21:02
Modelling the adverse effect21:58
Neurotoxicity modelling results23:03
hERG QSAR models24:19
Evaluation set - 124:56
Evaluation set - 225:25
Performance based on MoAs26:32
Read-across27:05
Similarity in readacross27:33
Similarity in readacross28:54
combiningchemicalsimilarityand SA - 129:36
combiningchemicalsimilarityand SA - 230:48
A closer look to similar chemicals and rules31:24
An (easy) example31:50
Expanding chemical similarity32:22
VERA general workflow33:01
Including biological and metabolic similarity33:48
Biologicalsimilarity34:03
Metabolicsimilarity34:20
Selecting similar compounds34:46
Example on two DILI classes34:58
Output and GUI35:28
What’s next ?36:03
ToxWeight37:20
Applications37:57
JANUS38:22
The output of JANUS39:29
VERMEER Cosmolife41:36
ToxEraser Cosmetics - 142:10
ToxEraser Cosmetics - 243:34
CONCLUSIONS & PERSPECTIVES44:05
ACKNOWLEDGEMENTS - 145:48
ACKNOWLEDGEMENTS - 246:18