Toxicity Assessments

The following models cover a wide variety of assessment types and contain a unique combination of both in vivo and in vitro assays used for determining toxicity potential by using an in silico approach

Licensing Options

Bacterial Mutagenicity Models for ICH M7

CASE Ultra Bacterial Mutagenicity models are based on the experimental data from the Ames test. The models cover both expert-rule and statistical methodologies for complete ICH M7 compliance and are validated using OECD principles.

ICH M7 Models

Expert Rule-based model  for Bacterial Mutagenicity
Statistical models  for Bacterial Mutagenicity

Supporting Models

Additional Bacterial Mutagenicity models are available for supporting evidence which are related to strain and site specific mutagens, both with and without S9

Genotoxicity Models

The Genotoxicity endpoint includes Mutagenicity as well as other genotoxicity-relevant  in vitro and in vivo phenotypes, such as micronucleus, chromosomal aberrations, sister chromatid exchange and more. These models denoted as RCA are based on FDA data as part of Research Cooperation Agreement (RCA). All below models are statistically based.

RCA Genotoxicity Models

Clastogenicity in vitro chromosome abberations, CHO and CHL cells
Clastogenicity micronucleus in vivo, mouse
Mouse Lymphoma, both activated and unactivated

Carcinogenicity Models

A collection of statistical models to predict cancer related endpoints in human and rodents.
Models denoted as RCA are based on FDA data as part of Research Cooperation Agreement (RCA).

RCA Rodent Carcinogenicity (ICH M7 compatible)

Rodent carcinogenicity, both male and female rats & mice

Hepato Toxicity Models

Hepatobiliary adverse effects and general liver toxicity in human.
Models denoted as RCA are based on FDA data as part of Research Cooperation Agreement.

RCA HepatoToxicity Models

RCA human acute liver damage
RCA human liver tests (liver enzymes release)
RCA human bile duct disorders
RCA human cholestasis
Human gall bladder disorders

Renal Toxicity Models

Statistical models used for predicting Kidney and urinary tract adverse effects in human.
These models are based on FDA data as part of Research Cooperation Agreement (RCA).

RCA human renal disorders
RCA human nephropathy
RCA human kidney function tests
RCA human blood in urine disorders
RCA human urolithiasis
RCA human bladder disorders

Cardio Toxicity

This battery of QSAR models predicts cardiovascular adverse effects in humans. The models are based on data from clinical studies, drug-labeling, published literature and post-market data from the FDA Adverse Event Reporting System (FAERS). These models are based on FDA data as part of Research Cooperation Agreement (RCA).

RCA human coronary artery disorders
RCA human cardiac failure
RCA human cardiac rate rhythm disorders
RCA human cardiac arrhythmia disorders
RCA human tachycardia
RCA human cardiac Torsades de pointes

SkinEye Toxicity

Irritation and sensitization potential upon contact with skin or eye. These models can help in managing environmental impact and in cosmetics research.

Eye irritation (mouse, rabbit)
Skin Sensitization (LLNA, Buehler and GPMT)
Skin Irritation (Draize)
Carcinogenicity by skin application
Skin Corrosion

Mammalian Developmental and Reproductive Toxicity

Reproductive sytem disorders and adverse effects. These models are based on FDA data as part of Research Cooperation Agreement (RCA).

Fertility in males, mouse and rat
Sperm toxicity, mouse and rat
Fertility in females, rat and mouse
Newborn behavioral toxicity, rat and mouse
Fetal Dysmorphogenesis, rat, mouse, and rabbit

Supporting Models

Additional Reproductive and Developmental models are available for supporting evidence which are related to teratogenicity in rabbits, rats, mice, and mammals; developmental toxicity affecting fetal survival; anomalies in fetal development, and developmental toxicity affecting fetal survival.

Acute Toxicity Models

Acute toxicity endpoints. Models denoted as RCA are based on FDA data as part of Research Cooperation Agreement (RCA).

Rat acute toxicity, LD50, from NTP, WHO, RTECS and other data sources
Maximum tolerated dose, rat and mouse, NTP data source
RCA maximum tolerated dose > 500mg/kg, rat and mouse, by gender
RCA maximum tolerated dose < 50mg/kg, rat and mouse, by gender

EcoToxicity Models

Endpoints related to ecotoxicity and environmental hazard.
These models are deployed inside QSAR Flex software

Fathead Minnow 96h LC50
Daphnia 48h LC50
Tetrahymena 48h GC50
Algae 72h EC50
Bio Concentration Factor
Ready Biodegradability
Soil Adsorption

ADME Models

ADME (Absorption, Distribution, Metabolism, and Excretion) models predict outcomes for several important pharmacokinetic processes, which control circulation of chemical substances in the human body.

Plasma protein binding
Human urinary excretion
Extent of metabolism, percentage of retained substance in humans
Volume of distribution, humans
Blood Brain Barrier Permeability
(BBB)

Endocrine Receptor Models

These models should be useful in the risk assessment of endocrine disrupting potential of chemicals where animal testing is not possible.

Androgen Agonist and Antagonists
Estrogen Agonists, Antagonist, and Binders
Aryl Hydrocarbon Receptor Activators

Adverse Effects

Adverse Effects models predict outcomes for several important key events/mechanisms which contribute to apical toxicity in the human body.

hERG Blockers and Protectors
Mitochondrial membrane Agonist and Antagonist
Drug Induced Liver Injury
(DILI)

Carcinogenic Potency of Nitrosamines

This module operates as a stand alone computational local similarity tool within QSAR Flex software which objectively calculates the most relevant surrogates to a nitrosamine query compound lacking suitable data.

A surrogate database containing nitrosamine structures
All data contains relevant long-term carcinogenesis bioassay data and derived rodent carcinogenicity TD50 values as a measure of carcinogenic potency.