QSAR Prediction Reporting Format (QPRF)(version 1.1, May 2008)
https://eurl-ecvam.jrc.ec.europa.eu/laboratories-research/predictive_toxicology/qsar_tools/qrf/QPRF_version_1.1.doc
1. Substance: SMILES CODE
2. General information
2.1 Date of QPRF: CURRENT DATE
2.2 QPRF author and contact details: Bridget Millen, environment@ul.com.
3. Prediction
3.1 Endpoint (OECD Principle 1)
a. Endpoint: ENDPOINT
b. Dependent variable: A binary label for endpoint.
3.2 Algorithm (OECD Principle 2)
a. Model or submodel name: REACHAcross
b. Model version: 1.0.0
c. Reference to QMRF: http://ulreachacross.com/Documents/reachacross-1.0.0-qmrf.xml
d. Predicted value (model result): ESTIMATE probability of hazard resulting in PREDICTION
e. Predicted value (comments): Prediction are made based on cutoffs on hazard probabilities. These cutoffs are made to optimize domain of applicability and accuracy metrics (see http://ulreachacross.com/Documents/reachacross-1.0.0-wp.pdf)
f. Input for prediction: SMILES
g. Descriptor values: Pubchem2D fingerprints and network features.
3.3 Applicability domain (OECD principle 3)
1. Structural Domain -
The REACHAcross model can make hazard estimations for any chemical with a SMILES identifier. This estimation is a probability of hazards. Compounds with hazard probability less than 40% or greater than 60% are considered part of the REACHAcross applicability domain. The REACHAcross model performs with high sensitivities and specificities on this set of chemicals.
2. Parametric Requirements -
The REACHAcross model imposes parametric requirements through its probabilistic hazard model. Chemicals which do not have a large similarity space will receive probabilities of hazard close to the apriori 50%. These chemicals are removed from the applicability domain when they do have a sufficient local similarity space within the UL integrated chemical database.
3.4 The uncertainty of the prediction (OECD principle 4)
REACHAcross makes a probabilistic estimate of hazard. The probability of hazard for this endpoint and substance is ESTIMATE
4. Adequacy (Optional)
Please see discussion of validation exercises for REACHAcross 1.0.0 in http://ulreachacross.com/Documents/reachacross-1.0.0-wp.pdf