TABLE 2.

Univariable logistic regression statistics of the physicochemical properties of the compounds^a

Predictor	Univariable analysis
	OR (95% CI)	P
No. of C atoms	1.11 (0.98–1.25)	0.092
No. of H atomsb	1.07 (0.98–1.17)	0.111
No. of N atoms	1.5 (1.15–1.95)	0.003
No. of O atomsb	1.02 (0.77–1.35)	0.912
No. of S atoms	0.45 (0.19–1.06)	0.067
No. of F atoms	0 (0–Inf)	0.992
No. of Cl atoms	1.45 (0.67–3.16)	0.348
No. of Br atoms	0 (0–infinity)	0.991
Avg mass of atoms	1.01 (0.997–1.01)	0.214
No. of monoisotopic atoms	1.01 (0.998–1.01)	0.192
Densityb	0.89 (0.07–11.81)	0.929
No. of rotatable bondsb	1.03 (0.85–1.26)	0.753
No. of H acceptors	1.38 (1.08–1.77)	0.01
No. of H donorsb	1.11 (0.76–1.61)	0.605
H donor-acceptor sum	1.25 (1.03–1.52)	0.022
KOC at pH 1	1 (0.9999–1.0001)	0.647
KOC at pH 2	1 (0.9999–1.0001)	0.568
KOC at pH 3	1 (0.9998–1.0001)	0.499
KOC at pH 4	1 (0.9998–1.0001)	0.457
KOC at pH 5	1 (0.9998–1.0001)	0.469
KOC at pH 6	1 (0.9999–1.0001)	0.562
KOC at pH 7	1 (0.9999–1.0001)	0.538
KOC at pH 8	1 (0.9999–1.0001)	0.65
KOC pH 9	1 (0.9999–1.0001)	0.603
KOC at pH 10	1 (0.9998–1.0001)	0.526
Log D at pH 1b	0.73 (0.58–0.92)	0.007
Log D at pH 2	0.74 (0.59–0.93)	0.009
Log D at pH 3	0.73 (0.58–0.92)	0.008
Log D at pH 4	0.72 (0.56–0.92)	0.008
Log D at pH 5	0.76 (0.59–0.97)	0.027
Log D at pH 6	0.85 (0.66–1.09)	0.199
Log D at pH 7	0.94 (0.74–1.2)	0.643
Log D at pH 8	0.9995 (0.79–1.27)	0.997
Log D at pH 9	1.04 (0.82–1.32)	0.756
Log D at pH 10	1.09 (0.86–1.38)	0.481
Log Pb	0.85 (0.62–1.17)	0.319
Intrinsic mass	0.97 (0.79–1.19)	0.762
Mass solubility at pH 1	1.002 (0.9999–1.003)	0.067
Mass solubility at pH 2	1.001 (0.9997–1.003)	0.106
Mass solubility at pH 3	1.002 (0.9998–1.003)	0.078
Mass solubility at pH 4	1.001 (0.9991–1.004)	0.24
Mass solubility at pH 5	1.002 (0.9993–1.005)	0.136
Mass solubility at pH 6	1.001 (0.998–1.004)	0.535
Mass solubility at pH 7	0.997 (0.99–1.01)	0.616
Mass solubility at pH 8	0.97 (0.89–1.06)	0.525
Mass solubility at pH 9	0.84 (0.57–1.24)	0.376
Mass solubility at pH 10	0.97 (0.91–1.03)	0.312
Mass solubility	0.47 (0.076–2.86)	0.409
Molar vol	1.01 (0.997–1.01)	0.218
Mol wt	1 (0.997–1.01)	0.283
pKa1	1.05 (0.93–1.17)	0.444
Polar surface	1 (0.99–1.02)	0.733
Total score	1.22 (0.82–1.82)	0.334
Polarizability	1.07 (0.996–1.14)	0.066
Surface tension	1.02 (0.99–1.05)	0.256
Refractive indexc	1.36 (0.72–2.57)	0.348
Rule-of-five violations	2 (0.67–5.9)	0.212
ACD log D at pH 5.5b	0.87 (0.68–1.11)	0.256
ACD log D at pH 7.4b	1.07 (0.83–1.36)	0.617
ACD BCF at pH 5.5	1 (1–1)	0.771
ACD BCF at pH 7.4	1 (0.9998–1.0001)	0.737
ACD KOC at pH 5.5b	1 (1–1)	0.77
ACD KOC at pH 7.4b	1 (0.9999–1.0001)	0.766

^aAbbreviations: OR, odds ratio; CI, confidence interval; BCF; bioconcentration factor. Significant predictors are underlined.

^bVariables with prior significance in our previous study (22).

^cThe refractive index was multiplied by 10 to obtain a lower OR.