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Figure 1 | BMC Pharmacology and Toxicology

Figure 1

From: Modeling skin sensitization potential of mechanistically hard-to-be-classified aniline and phenol compounds with quantum mechanistic properties

Figure 1

Correlation of skin sensitization potential of anilines and phenols in the training set between experimental allergenicity categories and predicted values from the model built with quantum mechanistic properties. Experimental allergenicity categories: 1 for sensitizer and 0 for non-sensitizer respectively; Predicted Value (P) = 15.30 *ϵ HOMO + 5.08. A compound with a P greater than 0.50 is predicted as a sensitizer; otherwise, it is predicted as a non-sensitizer.

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BMC Pharmacology and Toxicology

ISSN: 2050-6511

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