Eye/Skin corrosion (version 20110805)

Endpoint

  • Eye/Skin corrosion (H314: Causes severe skin burns and eye damage (corrosion); the production of irreversible damage to the skin; namely, visible necrosis through the epidermis and into the dermis, following the application of a test substance for up to 4 hours. Corrosive reactions are typified by ulcers, bleeding, bloody scabs, and, by the end of observation at 14 days, by discoloration due to blanching of the skin, complete areas of alopecia, and scars).

 

Algorithm

  • Training set: 1707 compounds (178 positives + 1529 negatives).
  • Chemical descriptors: 663 1D, 2D chemical descriptors from PaDEL-Descriptor v2.4.
  • Base models: Developed using modified forward selection, and support vector machine.
  • Final consensus model: Constructed from 99 base models. Prediction is based on majority voting.

 

Applicability Domain

  • Defined based on the range of descriptors in training set.

 

Model Performance

Validation No. of positives No. of negatives Sensitivity (%) Specificity (%) MCC GMEAN
Training 178 1529 100.0 90.4 0.704 95.1
Validation 42 359 81.0 88.3 0.541 84.5

 

Model Outputs

  • Eye/Skin Corrosion
    - positive: Compound will cause eye/skin corrosion.
    - negative: Compound will not cause eye/skin corrosion.
  • Applicability domain (Eye/Skin Corrosion)
    - In: Compound is within applicability domain of model.
    - Out: Compound is outside applicability domain of model.

 

Citation

Liew CY and Yap CW (2013). QSAR and predictors of eye and skin effects. Molecular Informatics. 32 (3): 281-290.

 

Last modified on 2 April, 2013 by Yap Chun Wei