ACD/Tox Suite

Learn more about the following modules and their capabilities:

hERG Inhibition
  • Predicts the probability of hERG channel inhibition at clinically relevant concentrations (IC50 < 10 µM)
  • Estimates the reliability of prediction and displays experimental values for similar compounds in the database
  • Trainable with data from in-house protocols
P450 Inhibition
  • Calculates the probability of a compound being an inhibitor of several cytochrome P450 isoforms (3A4, 2D6, 2C9, 2C19, 1A2) with IC50 < 50µM and IC50 < 10µM
  • Estimates the reliability of predictions and displays experimental values for similar compounds in the database
  • Visually identifies sites of metabolism in the molecule and provides likely reaction type for metabolism
  • Estimates the reliability of predictions and displays experimental values for similar compounds in the database
  • Trainable with in-house experimental data
Genotoxicity
  • Calculates the probability of a positive Ames test
  • Visually identifies structural fragments/substructures that are known to be involved in genotoxic activity; provides a visual display of the distribution of experimental data for compounds possessing selected hazardous fragments in various bacterial strains; displays experimental confirmation of observed effects with or without metabolic activation
  • Provides a fully searchable Ames Test database with critically evaluated and standardized experimental genotoxicity data for ~5500 compounds
  • Trainable with in-house experimental data
Acute Toxicity (Rodent LD50)
  • Predicts potential toxicity (LD50) in two species (mouse and rat) for various administration routes (intraperitoneal, intravenous, subcutaneous, and oral administrations)
  • Predictions are based on a combination of expert knowledge of various basal and extra-cellular effects (e.g., inhibition of cholinesterase and ATP synthesis, CNS and PNS disruption), and C-SAR/QSAR analysis of >100,000 compounds
  • Predictions are provided with reliability estimations (reliability index)
  • Hazardous fragments (toxicophores) are visually identified on the molecule structure
  • Compounds are classified into one of 5 toxicity categories (as defined by the OECD), for guidance in labeling
  Category 1 Category 2 Category 3 Category 4 Category 5
LD50, mg/kg ≤5 >5 and ≤50 >50 and ≤300 >300 and ≤2000 >2000 and ≤5000
Pictogram skull skull skull exclamation exclamation
Signal Word Danger Danger Danger Warning Warning
Hazard Statement Fatal if swallowed Fatal if swallowed Toxic if swallowed Harmful if swallowed May be harmful if swallowed

Aquatic Toxicity
  • This module provides calculated LC50 values (mg/L) for fathead minnows (Pimephales Promelas) and water fleas (Daphnia magna), with reliability indices for predictions
Irritation
  • Calculates the probability for a chemical to cause moderate to severe irritation to the eye and skin of a rabbit at a standard dose (100mg and 500mg as per standard Draize test)
  • Applicable rules by which the compound has been identified as an irritant are provided, along with highlighting of corresponding structural fragments
Endocrine System Disruption
  • Compounds are classified into one of three classes (Strong binding, Weak binding, or No binding) for relative binding affinity to the ER
  • Probabilities of overall binding combining specific and non-specific (logRBA > -3); and strong binding (logRBA > 0) are provided
Health Effects
  • Calculates the probability of a compound to cause organ-specific health effects
  • Structural features contributing to adverse health effects are identified on the molecule with highlighting and color mapping (red=associated with toxic action, green=unrelated to health effects under investigation)