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. Author manuscript; available in PMC: 2018 Aug 1.
Published in final edited form as: Environ Mol Mutagen. 2017 Jul 17;58(7):494–507. doi: 10.1002/em.22112

Table III.

Comparison of p53RE qHTS assay activity calls and QSAR model predictions for bacterial mutagenicity or traditional genotoxicity assay results

QSAR Traditional genotoxicity assays
BM (CASE Ultra QSAR) BM (Leadscope QSAR) BM (no S9) CA (no S9) MN (adjusted)
Sensitivity 0.11 [0.09 – 0.12] 0.11 [0.09 – 0.13] 0.12 [0.09 – 0.15] 0.11 [0.08 – 0.15] 0.17 [0.1 – 0.24]
Specificity 0.97 [0.96 – 0.97] 0.97 [0.96 – 0.98] 0.96 [0.94 – 0.97] 0.96 [0.94 – 0.98] 0.96 [0.93 – 0.98]
PPV1 0.48 [0.42 – 0.53] 0.53 [0.46 – 0.59] 0.68 [0.58 – 0.78] 0.71 [0.57 – 0.83] 0.55 [0.39 – 0.71]
NPV2 0.78 [0.77 – 0.79] 0.78 [0.76 – 0.79] 0.6 [0.57 – 0.63] 0.55 [0.51 – 0.59] 0.79 [0.75 – 0.82]
True positive 136 121 60 36 21
False positive 149 108 28 15 17
False negative 1147 997 430 289 100
True negative 4153 3465 632 356 377
1

Positive predictive value

2

Negative predictive value

True positive: chemicals active in both the p53RE assay and the specific traditional genotoxicity assay

False positive: chemicals active in the p53RE assay but inactive in the specific traditional genotoxicity assay

False negative: chemicals inactive in the p53RE assay but active in the specific traditional genotoxicity assay

True negative: chemicals inactive in both the p53RE assay and the specific traditional genotoxicity assay