Identifying uncertainty in physical–chemical property estimation with IFSQSAR

Table 3 Validation statistics for log K_OW, log K_AW, and log K_OA

	UL	log K_OW			log K_AW			log K_OA
	UL	RMSEP	%in	n	RMSEP	%in	n	RMSEP	%in	n
All data (validation and external datasets) (Figure S2A, No Figure, No Figure)	All UL	0.98	91	9120	1.27	85	379	0.61	97	156
	UL 0	0.45	89	225	0.48	100	8	0.16	100	1
	UL 1	0.62	91	3134	1.10	81	215	0.33	96	76
	UL 2	0.97	91	5024	1.38	90	153	0.80	99	77
	UL 3	1.89	91	700	5.18	50	2	0.85	100	2
	UL 5	2.68	92	37	2.67	0	1			0
IFSQSAR validation dataset (Fig. 2A, Figure S4A, Figure S6A)	All UL	0.57	96	704	1.05	89	124	0.35	98	50
	UL 0	0.32	98	40	0.45	100	6	0.16	100	1
	UL 1	0.36	96	417	0.77	89	88	0.25	97	36
	UL 2	0.75	96	226	1.36	90	29	0.55	100	13
	UL 3	1.37	100	21	5.56	0	1			0
	UL 5			0	1.05	89	124			0
IFSQSAR external dataset (Fig. 2B, Figure S4B, Figure S6B)	All UL	1.00	90	8416	1.36	83	255	0.70	97	106
	UL 0	0.48	88	185	0.56	100	2			0
	UL 1	0.65	90	2717	1.28	76	127	0.39	95	40
	UL 2	0.98	90	4798	1.38	90	124	0.84	98	64
	UL 3	1.91	90	679	4.78	100	1	0.85	100	2
	UL 5	2.68	92	37	2.67	0	1			0
IFSQSAR external dataset liquids (Figure S3A, Figure S5A, No Figure)	All UL	0.67	90	785	0.92	90	42			0
	UL 0	0.42	90	20	0.37	100	1			0
	UL 1	0.55	91	486	0.97	91	22			0
	UL 2	0.83	88	266	0.64	94	18			0
	UL 3	1.17	75	8			0			0
	UL 5	1.69	100	5	2.67	0	1			0
IFSQSAR external dataset solids (Figure S3B, Figure S5B, see Figure S6B)	All UL	1.03	90	7631	1.43	81	213	0.70	97	106
	UL 0	0.48	87	165	0.70	100	1			0
	UL 1	0.67	90	2231	1.33	73	105	0.39	95	40
	UL 2	0.98	90	4532	1.47	89	106	0.84	98	64
	UL 3	1.91	90	671	4.78	100	1	0.85	100	2
	UL 5	2.81	91	32	1.43	81	213			0

ISSN: 1758-2946