Table 3. The molecular descriptors that gave the largest positive or negative regression coefficients for PLS models formed describing each defect. Descriptors prefixed with ‘Δ’ relate to the difference in the molecular descriptor of the monomer components, whereas non-prefixed descriptors relate to the average value of the molecular descriptors of the monomer components.

Non-circular		Spreading		Rough		Chemical heterogeneity
Regression coefficient	Molecular descriptor	Regression coefficient	Molecular descriptor	Regression coefficient	Molecular descriptor	Regression coefficient	Molecular descriptor
0.20	C3sp2	0.26	Δkhs.ssCH2	0.38	ΔFMF	0.16	HybRatio
0.12	Δkhs.ssCH2	0.23	HybRatio			0.15	ΔC1sp3
0.10	ΔBCUTw.1l	0.23	khs.sCH3			0.14	ΔBCUTp.1h
		0.21	Δkhs.sCH3			0.11	Δkhs.dO
		0.20	VC.4
–0.26	ΔC3sp2	–0.43	ΔC3sp2	–0.27	ΔtopoShape	–0.21	ΔFMF
–0.24	ΔtopoShape	–0.24	LipinskiFailures	–0.25	ΔC3sp2
		–0.21	ΔtopoShape