. 2020 May 27;10(34):19852–19860. doi: 10.1039/d0ra00061b

Fifteen reserved descriptors in Dataset 1.

Group name	Descriptor name	Explanation
Molecular properties	BLTF96	Verhaar model of algae base-line toxicity from MLOGP (mmol l⁻¹)
3D-MoRSE descriptors	Mor30p	3D-MoRSE-signal 30/weighted by atomic polarizabilities
	Mor16m	3D-MoRSE-signal 16/weighted by atomic masses
	Mor28m	3D-MoRSE-signal 28/weighted by atomic masses
	Mor18m	3D-MoRSE-signal 18/weighted by atomic masses
	Mor21m	3D-MoRSE-signal 21/weighted by atomic masses
Geometrical descriptors	SPAN	span R
Geometrical descriptors	L/Bw	Length-to-breadth ratio by WHIM
WHIM descriptors	Am	A total size index/weighted by atomic masses
Atom-centered fragments	H-047	H attached to C1(sp³)/C0(sp²)
Atom-centered fragments	C-024	R–CH–R
2D autocorrelations	ATS5p	Broto–Moreau autocorrelation of a topological structure-lag 5/weighted by atomic polarizabilities
2D autocorrelations	GATS3e	Geary autocorrelation-lag 3/weighted by atomic Sanderson electronegativities
GETAWAY descriptors	R5p+	R maximal autocorrelation of lag 5/weighted by atomic polarizabilities
GETAWAY descriptors	HATS5u	Leverage-weighted autocorrelation of lag 5/unweighted