QSAR Reports (QPRF) for REACH and other Directives of Chemicals
We have developed a wide range of computational models for prediction of toxicities and other activities for chemicals required by the regulatory affairs. All models are developed according to the OECD guidelines and respective predictions for single chemicals follow the standard reporting format. Approximately 40000 small organic fall into the applicability domain for all models and therefore, prediction reports can be used instead of experimental protocols.
REACH legislation suggests that, whenever possible, data for determining toxicity should be obtained with methods (e.g. QSAR) other than testing on vertebrates.
Results obtained from valid qualitative or quantitative structure-activity relationship models QSARs may indicate the presence or absence of a certain dangerous property.
QSAR results can be used instead of tests when the following conditions are fulfilled:
- The results have been achieved through using a scientifically validated QSAR model;
- The chemical belongs to the QSAR model’s regulatory area of influence (the substance falls within the applicability domain of the QSAR model);
- The results are sufficient for classification and marking and assessing risks;
- Adequate and reliable documentation of the applied method is provided.
Results obtained from valid qualitative or quantitative structure-activity relationship models QSARs may indicate the presence or absence of a certain dangerous property. Results of QSARs may used instead of testing when the following conditions are met:
- Results are derived from a QSAR model whose scientific validity has been established;
- The substance falls within the applicability domain of the QSAR model;
- Results are adequate for the purpose of classification and labelling and/or risk assessment;
- Adequate and reliable documentation of the applied method is provided.
QSAR PREDICTION REPORTS ARE BASED ON VALIDATED AND PEER REVIEWED MODELS
QSAR reports are endpoint and substance specific and do not just contain a numeric prediction value. It is an evaluation of the activity/toxicity with comparisons to experimental data (read-across) and possibly based on several models that give consensus results in addition the report contains CLP classification and scale and also Klimich score. The final and extended endpoint data for a single compound is provided in QSAR Property Report Format (QPRF) after detailed research and quality control (https://qsardb.jrc.ec.europa.eu/qmrf/).
Submit your QPRF query here!
OECD Endpoint Classification and available Reports
Please use QPRF Query to obtain a preliminary assessment for your substance.
See also: Sample QPRF for Skin Sensitization (OECD 406)
| REACH | OECD | Endpoint |
| Annex VII | ||
| 7.7 | OECD 105 | Water Solubility |
| 8.3 | OECD 429 | Skin Sensitisation (LLNA) |
| 8.3 | OECD 406 | Skin Sensitisation (GPMT) |
| 8.4.1 | OECD 471 | In vitro Gene Mutation Study in Bacteria |
| 8.5.1 | OECD 423 | Acute Toxicity – Oral |
| 9.1.1 | OECD 202 | Acute Toxicity for Daphnia Magna |
| 9.1.2 | OECD 201 | Growth Inhibition Study on Algae |
| 9.2.1.1 | OECD 301 | Persistence: Biotic Degradation in Air |
| Annex VIII | ||
| 8.1.1 | OECD 404 | Skin Irritation (based on in vivo) |
| 8.2.1 | OECD 405 | Eye irritation (based on in vivo) |
| 8.4.2 | OECD 473 | Mutagenicity – In Vitro Study in Mammalian Cells |
| 8.4.3 | OECD 476 | In Vitro Mammalian Cell Gene Mutation Test |
| 8.5.2 | OECD 403 | Acute Toxicity – Inhalation |
| 8.8.1 | OECD 417 | Assessment of Toxicokinetic Behaviour: Blood-brainbarrier partition / Human Serum Albumin Binding |
| 9.1.3 | OECD 203 | Acute Toxicity Test – Fish |
| 9.1.4 | OECD 209 | Toxicity to Activated Sludge |
| 9.2.2 | Persistence – Abiotic Degradation in Air | |
| OECD 223 | Acute Toxicity to Birds | |
| 9.3.1 | OECD 121 | Adsorption/Desorption Screening |
| Annex IX | ||
| 8.6.2 | OECD 408 | Sub-chronic Toxicity Study (90 day) Repeated Dose Toxicity Oral |
| 8.7.2 | OECD 414 | Prenatal Developmental Toxicity Study |
| 9.1.5 | OECD 211 | Daphnia Magna Reproduction Test |
| 9.1.6.1 | OECD 210 | Fish Early-Life Stage Toxicity Test |
| 9.2.1.2 | OECD 309 | Persistence: Abiotic Degradation in Water |
| 9.2.1.3 | OECD 307 | Persistence: Abiotic Degradation in Soil |
| 9.2.1.4 | OECD 308 | Persistence: Abiotic Degradation in Sediment |
| 9.3.2 | OECD 305 | Bioaccumulation in Aquatic Species (BAF and BCF) |
| 9.4.1 | OECD 214 | Short-term Toxicity to Invertebrates (Honey Bee) |
| Annex X | ||
| 8.6.3 | OECD 452 | Chronic Toxicity LOAEL |
| 8.9.1 | OECD 451 | Carcinogenicity |
QMRF Inventory
QSARs on OECD Template
(Public information from EU Joint Research Centre homepage)
