Development of high accuracy QSARs for mixtures to bridge the data gaps in skin and eye irritation

Unlike existing tools that may be used to predict skin and eye irritation endpoints, the team, proposes an in-silico method which will take into account toxicological and physicochemical properties simultaneously to generate an accurate, quantifiable prediction. The proposed tool will function by determining specific structural alerts and then relativizing their toxic potential by accounting for tissue exposure using appropriate physicochemical properties such as solubility, volatility, surface tension etc. The toxicity of a mixture can be determined following a phase equilibrium thermodynamic approach similar to that already defined and validated for aquatic mixture toxicity for MOA1 compounds.

This project will utilise the available expertise at KREATiS (in-silico modelling of High Accuracy QSARs) and CEHTRA (consultants in toxicology and environment). The model will then be evaluated for its reliability using their expertise in statistics for applicability domain assessment and the model validated following the five OECD principles.  

Full details about this CRACK IT Challenge can be found on the CRACK IT website.

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CRACK IT Challenge

Status:

Closed

Contractor(s)

Dr Paul Thomas
KREATiS

Sponsor(s)

Shell

Partner(s)

CEHTRA

Award date:

Dec 2015

Contract amount

£96,500

Primary 'R'

Replacement

Scientific Discipline

Toxicology

Technologies/approach

Mathematical and computer modelling

Keywords

Toxicity
QSARs
In silico