Alves, Vinicius M. published the artcileAlarms about structural alerts, Product Details of C13H16O, the main research area is chem pharmaceutical safety assessment structural alert; quant structure activity relationship model chem pharmaceutical safety; QSAR; green chemistry; read-across; structural alerts; toxicity.
Structural alerts are widely accepted in chem. toxicol. and regulatory decision support as a simple, transparent means to flag potential chem. hazards or group compounds into categories for read-across. However, there is a growing concern that alerts disproportionally flag chems. as toxic, which questions their reliability as toxicity markers. Conversely, rigorously developed, properly validated statistical QSAR models can accurately, reliably predict the toxicity of a chem.; however, their use in regulatory toxicol. has been hampered by a lack of transparency and interpretability. This work demonstrated that contrary to the common perception of QSAR models as black boxes, they can identify statistically significant chem. substructures (QSAR-based alerts) which influence toxicity. The authors show using case studies, that the mere presence of structural alerts in a chem., irresp. of the derivation method (expert- or QSAR-based), should be perceived only as hypotheses of possible toxicol. effect. A new approach is proposed which synergistically integrates structural alerts and rigorously validated QSAR models for a more transparent, accurate safety assessment of new chems.
Green Chemistry published new progress about Drugs. 21834-92-4 belongs to class isoquinoline, name is 5-Methyl-2-phenylhex-2-enal, and the molecular formula is C13H16O, Product Details of C13H16O.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem