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Table 3 Examination of the cutoff value of ΔΔE using in-house compound data set

From: A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines

Cutoff value (kcal/mol) −10.0 −7.5 −5.0 −2.5 0 +2.5 +5.0 +7.5 +10.0
Accuracy 63.5% 62.4% 62.4% 65.9% 69.4% 70.6% 64.7% 64.7% 63.5%
Sensitivity 85.7% 82.8% 82.8% 77.5% 74.5% 75.0% 68.4% 67.8% 66.7%
Specificity 52.6% 51.8% 51.8% 55.6% 61.8% 63.6% 57.1% 57.7% 56.0%
Positive prediction value 47.1% 47.1% 47.1% 60.8% 74.5% 76.5% 76.5% 78.4% 78.4%
Negative prediction value 88.2% 85.3% 85.3% 73.5% 61.8% 61.8% 47.1% 44.1% 41.2%
Matthews correlation coefficient −0.2 −0.2 −0.2 −0.2 0.4 0.4 0.2 0.2 0.2
Coverage 100% 100% 100% 100% 100% 100% 100% 100% 100%
Inconclusive N/A N/A N/A N/A N/A N/A N/A N/A N/A
Out of domain N/A N/A N/A N/A N/A N/A N/A N/A N/A
  1. N/A Not applicable