A database build to possess rapid assessment regarding structure-setting relationship inside PFAS chemistry
That it paper makes reference to a databases build enabling one to quickly discuss systematics in the design-mode relationships associated with the the fresh new and you will growing PFAS chemistries. The data construction maps higher dimensional recommendations regarding the Grins method out of encryption molecular construction with capability data in addition to bioactivity and you may physicochemical assets. Which ‘PFAS-Map’ are a great 3-dimensional unsupervised visualization product that automatically identify the new PFAS chemistries predicated on latest PFAS classification conditions.