Identifying uncertainty in physical–chemical property estimation with IFSQSAR

Table 1 Poly-Parameter Free Linear Energy Relationship (PPLFER) system parameters^a

System	s	a	b	d^c	v	l	c	Total s.e	References
log K_AW	−2.26 (0.05)	−3.72 (0.04)	−4.78 (0.04)		2.19 (0.06)	−0.38 (0.02)	0.64 (0.03)	0.17	[34]
log K_OA	0.69 (0.05)	3.56 (0.04)	0.73 (0.04)		0.52 (0.08)	0.79 (0.02)	−0.26 (0.03)	0.16	[34]
log K_OW	−1.36 (0.04)	−0.13 (0.03)	−3.49 (0.03)		2.41 (0.06)	0.41 (0.01)	0.41 (0.03)	0.15	This work
dry log K_OW	−1.57 (0.07)	−0.16 (0.06)	−4.05 (0.06)		2.71 (0.10)	0.41 (0.02)	0.38 (0.04)	0.23	^d
log K_O[w]O[d]	0.21 (0.08)	0.03 (0.06)	0.56 (0.06)		−0.30 (0.12)	0.00 (0.03)	0.03 (0.05)	0.28	This work^d
log VP_[l] (Pa)	−1.55 (0.12)	−0.92 (0.23)	−0.63 (0.13)	−1.60 (0.27)	−1.30 (0.18)	−0.51 (0.05)	7.13 (0.08)	0.59	This work
log S_W[l] (mol/L)	0.71 (0.11)	2.80 (0.23)	4.15 (0.13)	−1.60 (0.27)	−3.49 (0.17)	−0.13 (0.04)	0.18 (0.07)	0.60	This work
log S_O[d][l] (mol/L)	−0.86 (0.13)	2.64 (0.23)	0.10 (0.14)	−1.60 (0.27)	−0.78 (0.20)	0.28 (0.05)	0.56 (0.08)	0.64	This work^d
log S_O[w][l] (mol/L)	−0.65 (0.12)	2.67 (0.23)	0.66 (0.13)	−1.60 (0.27)	−1.08 (0.18)	0.28 (0.04)	0.59 (0.08)	0.62	This work^d

^aThe standard error (s.e.) for each system parameter is shown in parentheses
^bSystem parameter corresponding to solute descriptor E, excess molar refraction, not used elsewhere in this work
^cSystem parameter corresponding to the term (A∙B)^0.5
^dSystem parameters calculated by thermodynamic property cycle. Total s.e. and s.e. of the coefficients are estimated by propagation of uncertainty

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