Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals

Table 2 List of validation datasets collected for relevant PC and TK properties

Property	Source	Number of data	Outliers
Boiling point	PHYSPROP database from EPI suite	5543	40
Boiling point	[13]	564	4
Boiling point	[14]	275	1
Log D	[15]	995	25
Log D	[16]	4163	30
Log H	[17]	907	19
Log H	[18]	392	15
Log P	PHYSPROP database from EPI suite	14,620	98
Log P	[19]	265	3
Log P	[20]	702	3
Solubility	PHYSPROP database from EPI suite	2269	15
Solubility	[19]	261	7
Vapor pressure	PHYSPROP database from EPI suite	2816	19
Vapor pressure	[21]	594	14
Melting point	PHYSPROP database from EPI suite	9303	26
Melting point	[22]	389	15
Melting point	[23]	305	5
Melting point	[19]	266	2
pKa	[24]	49 (pka-a) 86 (pka-b)	0
pKa	[25]	3477 (pka-a) 4201 (pka-b)	10 (pka-a) 35 (pka-b)
pKa	[26]	43 (pka-a) 70 (pka-b)	0
pKa	[27]	51 (pka-a) 72 (pka-a)	0 (pka-a) 1 (pka-b)
Caco-2 permeability	[28]	1074	1
Caco-2 permeability	[29]	1080	11
FUB	[30]	38	45
FUB	[31]	89	49
FUB	[32]	36	27
FUB	[33]	24	30
FUB	[34]	593	140
FUB	https://cran.r-project.org/web/packages/httk/index.html	777	151
FUB	[35]	1098	142
log Kp	[36]	248	10
log Kp	[37, 38]	257	9
BBB	[39]	1546	0
Bioavailability (F30%)	[40]	966	5
Bioavailability (F30%)	[41]	147	5
Human Intestinal Absorption	[42]	950	6
Human Intestinal Absorption	[29]	295	6
P-gp substrate	[43]	311	16
P-gp substrate	[44]	803	16
P-gp inhibition	[45]	1216	0

The literature source and the number of chemicals included in each dataset after the curation procedure is reported

ISSN: 1758-2946