Table 2. TPs Which Had Another Structurally More Similar Calibration Compound than Their Parent with the RFs of TP, Parent and Most Similar Compound^a.

		parent–TP approach			structural similarity approach
suspect	RFb	parent	RFb	mean fold error	most similar	RFb	mean fold error
2-aminobenzothiazole	5.2 × 1014	TCMTB	2.7 × 1013	29×	benzotriazole	2.1 × 1014	9.1×
benzothiazole	3.1 × 1013	TCMTB	2.7 × 1013	44×	benzotriazole	2.1 × 1014	30×
atrazine-desethyl-desisopropyl	4.6 × 1013	atrazine	1.1 × 1015	1 800×	simazine	7.7 × 1014	1 500×
atrazine-desethyl-desisopropyl-2-hydroxy	3.9 × 1013	atrazine	1.1 × 1015	110×	simazine	7.7 × 1014	70×
atrazine-desisopropyl	6.2 × 1013	atrazine	1.1 × 1015	160×	simazine	7.7 × 1014	25×
atrazine-desisopropyl-2-hydroxy	5.6 × 1014	atrazine	1.1 × 1015	7.3×	simazine	7.7 × 1014	6.0×
metforminc	1.0 × 1015	guanylurea	7.9 × 1013	18×	caffeine	7.4 × 1013	15×

^aThe mean fold error, averaged over all datasets and samples for these two approaches are also shown.

^bRFs calculated from analysis described in SI 2 - DS_QDF, and might differ between data sets.

^cMetformin is actually the parent compound to guanylurea, but here they were switched due to initial model development requirements.