Table 2.

Statistical characteristics of QSAR models for 6-pack end points evaluated by 5-fold external cross-validation.

End point	CCR	Se	Sp	PPV	NPV	Coverage	Number of compounds
Skin sensitization	0.70	0.66	0.75	0.71	0.75	0.96	1,000
Skin irritation/corrosion	0.72	0.77	0.66	0.69	0.74	0.94	1,012
Eye irritation/corrosion	0.72	0.72	0.71	0.71	0.71	0.95	3,547
Acute dermal	0.76	0.74	0.78	0.77	0.75	0.93	2,622
Acute inhalation	0.74	0.69	0.80	0.77	0.72	0.95	681
Acute oral	0.77	0.85	0.70	0.79	0.78	0.95	8,442

Note: CCR, correct classification rate; NPV, negative predictive value; PPV, positive predictive value; QSAR, quantitative structure–activity relationship; Se, sensitivity; Sp, specificity.