Towards an improved prediction of the free radical scavenging potency of flavonoids: The significance of double PCET mechanisms.

Highlights: [•] The 2nd PCET mechanisms descriptors are superior to the 1st PCET ones. [•] The double PCET mechanisms better account for radical scavenging by flavonoids. [•] BDE2 and ETE2 could be useful descriptors in the development of the QSAR of flavonoids. [•] In water environment, ETE2 related to the second SPLET accounts for radical scavenging. [•] In lipid environments, BDE2 related to the second HAT is the favourable descriptor. [Copyright &y& Elsevier]