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Table 5 False positive rate of ddE based decision on PAAs with ortho substitution

From: Local QSAR based on quantum chemistry calculations for the stability of nitrenium ions to reduce false positive outcomes from standard QSAR systems for the mutagenicity of primary aromatic amines

Example

False positive ratea

Class 1: two CH2CH3 or larger substituents at both R1 and R2

88.9% (8/9)

Class 2: one CH2CH3 or larger substituent at ortho position with and without the other ortho substitution

55.0% (44/80)

Class 3: Smaller substituents at R1 and/or R2

17.9% (5/28)

Class 4: No ortho substitution

29% (29/100)

  1. a-5 kcal/mol ddE cutoff