Table 1.

Types and chemical meanings of molecular descriptors used in model II.

Descriptor	Type	Chemical Meaning
VE3sign_X	2D matrix-based descriptors	logarithmic coefficient sum of the last eigenvector from chi matrix
J_Dz(p)	2D matrix-based descriptors	balaban-like index from Barysz matrix weighted by polarizability
SpPosA_B(p)	2D matrix-based descriptors	normalized spectral positive sum from Burden matrix weighted by polarizability
VE3sign_B(s)	2D matrix-based descriptors	logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State
MATS1i	2D autocorrelations	Moran autocorrelation of lag 1 weighted by ionization potential
JGI4	2D autocorrelations	mean topological charge index of order 4
B09[C-C]	2D Atom Pairs Binary	presence/absence of C-C at topological distance 9
nArNH2	Functional group counts	number of primary amines (aromatic)
CATS2D_07_DA	CATS 2D	CATS2D Donor-Acceptor at lag 07