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

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)

Multilinear QSPR Model for aqueous solubility (Log S)
Nonlinear ANN QSAR Model for Acute oral toxicity - in vitro method (registry of cytotoxicity) 29.04.2010
Nonlinear ANN QSAR Model for Acute toxicity for Daphnia magna-LC50(48h)
Nonlinear ANN QSAR model for Chronic toxicity LOAEL (rat) 19.10.2010
Nonlinear ANN QSAR Model for Skin sensitization (GPMT)
Nonlinear ANN QSAR model for Toxicity to algae
Nonlinear ANNQSARModel for Acute toxicity Inhalation Rat male female
Nonlinear classification ANN QSAR model for Genotoxicity (In Vitro Mammalian Cell Gene Mutation Test - Mouse Lymphoma Assay)
Nonlinear Classification ANN QSAR Model for in vitro chromosomal aberration data in mammalian cells
Nonlinear QSAR artificial neural network for acute toxicity of birds Q19-22-1-333
Nonlinear QSAR artificial neural network for dermal irritation Q17-22-1-332
Nonlinear QSAR artificial neural network for the Daphnia magna reproduction test Q19-22-1-336
Q2-10-6-83 QSAR for mutagenicity (Salmonella typhimurium TA98 strain)
QMRF - Activated sludge toxicity ANN
QMRF - Activated_Sludge_Toxicity
QMRF - Acute inhalation toxicity rat nr2
QMRF - acute oral toxicity - in vitro (cytotoxicity)
QMRF - Acute oral toxicity - toxic class method ANN
QMRF - Acute oral toxicity (in vitro cytotoxicity) ANN
QMRF - Acute toxicity to algae nr1
QMRF - Acute toxicity to algae nr2
QMRF - Acute toxicity to Daphnia magna (96h) ANN
QMRF - ANN QSAR model for Chronic toxicity LOAEL2 (rat)
QMRF - Bioaccumulation_carp_nr1
QMRF - Bioaccumulation_smelt_nr2
QMRF - Bioconcentration Factor nr1
QMRF - Bioconcentration Factor nr2
QMRF - Carcinogenicity Mouse ANN
QMRF - Fish early life stage toxicity
QMRF - HSA
QMRF - In vitro polyploidity CA in mammalian cells ANN
QMRF - Mutagenicity (Salmonella typhimurium strains) ANN
QMRF - Organic carbon sorption partition nr1
QMRF - Organic carbon-sorption partition coefficient nr2
QMRF - Persistence - Abiotic degradation in air
QMRF - Prenatal developmental toxicity study (ANN)
QMRF - Rat subchronic oral toxicity (NOAEL)
QMRF - Skin sensitization potential LLNA ANN
QMRF - Toxicokinetics_no1-TI
QMRF- Acute oral toxicity nr2 (Acute toxic Class Method)
QMRF-Acute toxicity to Daphnianr2
QMRF-Blood - brain barrier partition
QMRF-Persistence - Abiotic degradation in air - Indirect photolysis k(O3)
QMRF-Persistence - Abiotic degradation in airIndirect photolysis#1(OH)
QMRF-Persistence - Abiotic degradation in airIndirect photolysis#2(NO3)
QMRF-Persistence - Abiotic degradation in sediment
QMRF-Persistence - Abiotic degradation in soil
QMRF-Persistence - Abiotic degradation in water
QMRF-Persistence - Biotic degradation in water ANN
QMRF-tox_above-ground organisms-LOAEL-random-2
QSAR for acute toxicity to fathead minnow Q2-10-14-174
QSAR for acute toxicity to fish (Danio rerio) Q2-10-1-136
QSAR for eye irritation (Draize test) Q2-22-1-135
QSAR for female rat carcinogenicity (TD50) of nitro compounds Q8-10-14-153
QSAR for honey bee acute contact toxicity (amide derivatives) Q2-18-14-144
QSAR for honey bee acute contact toxicity (amine derivatives) Q8-10-13-121
QSAR for honey bee acute contact toxicity (ester derivatives) Q2-10-14-119
QSAR for honey bee acute contact toxicity (ether derivatives not containing amide groups) Q8-10-14-169
QSAR for Realative Binding Affinity to Estrogen Receptor Q8-10-14-171
QSAR for the bioconcentration factor of non-ionic organic compounds Q8-10-14-207
QSAR model for Acute toxicity to Daphnia magna (LC50) 08.06.2010
QSAR model for acute toxicity to rainbow trout Q8-10-14-150
QSAR model for Fish, early-life stage toxicity test #3
QSAR model for Inhalation toxicity (mouse, LC50) of per- and polyfluorinated compounds
QSAR model for Lipophilicity (Octanol-water partition coefficient) for diverse organics
QSAR model for Octanol-water partition coefficient (log P) for pesticides 22.06.2010
QSAR model for toxicity to Tetrahymena Pyriformis of non hydrogen-bonding aromatic compounds

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