QSAR Model Reporting Format (QMRF) of VEGA models

VERA

ToxEraser Solvents

January 20, 2022

the QSAR Model Reporting Format (QMRF) is a harmonised template for summarising and reporting key information relating to QSAR models.

Triebe et al., 2017

In this page the available QMRF of each VEGA model is listed, grouped within the six VEGA thematic areas:

ico-humantoxi

Human Toxicology

Genotoxicity/Mutagenicity

Mutagenicity CONSENSUS Author: IRFMN Version: 1.0.4	QMRF
Mutagenicity CAESAR Author: IRFMN Version: 2.1.13	QMRF
Mutagenicity SARpy Author: IRFMN Version: 1.0.8	QMRF
Mutagenicity ISS Author: IRFMN Version: 1.0.3	QMRF
Mutagenicity KNN Author: IRFMN Version: 1.0.1	QMRF
Chromosomal aberration CORAL Author: IRFMN Version: 1.0.1	QMRF
In Vitro micronucleus Author: IRFMN Version: 1.0.1	QMRF
In Vivo micronucleus Author: IRFMN Version: 1.0.2	QMRF

Carcinogenicity

Carcinogenicity CAESAR Author: IRFMN Version: 2.1.10	QMRF
Carcinogenicity ISS Author: IRFMN Version: 1.0.3	QMRF
Carcinogenicity ANTARES Author: IRFMN Version: 1.0.1	QMRF
Carcinogenicity ISSCAN Author: IRFMN Version: 1.0.2	QMRF
Carcinogenicity SFO class Author: IRFMN Version: 1.0.1	QMRF
Carcinogenicity SFO reg Author: IRFMN Version: 1.0.1	QMRF
Carcinogenicity SFI class Author: IRFMN Version: 1.0.1	QMRF
Carcinogenicity SFI reg Author: IRFMN Version: 1.0.1	QMRF
Carcinogenicity female Rat Author: IRFMN Version: 1.0.0	not available
Carcinogenicity male Rat Author: IRFMN Version: 1.0.0	not available

Developmental Toxicity

Developmental Toxicity CAESAR

Author: IRFMN
Version: 2.1.8

QMRF

Developmental/Reproductive Toxicity CORAL

Author: IRFMN
Version: 1.1.2

Zebrafish embryo AC50

Author: IRFMN
Version: 1.0.1

QMRF

Endocrine Disruption

Estrogen Receptor RBA Author: IRFMN Version: 1.0.2	QMRF
Estrogen Receptor-mediated effect Author: IRFMN Version: 1.0.1	QMRF
Androgen Receptor-mediated effect Author: IRFMN Version: 1.0.1	QMRF
Thyroid Receptor alpha effect Author: IRFMN Version: 1.0.1	QMRF
Thyroid Receptor beta effect Author: IRFMN Version: 1.0.1	QMRF

Skin Sensitization

Skin sensitization CAESAR Author: IRFMN Version: 2.1.7	QMRF
Skin sensitization JRC Author: IRFMN/JRC Version: 1.0.1	QMRF
Skin sensitization NCSTOX Author: IRFMN Version: 1.0.1	not available
Skin sensitization TOXTREE Author: TOXTREE (Implementation of TOXTREE model) Version: 1.0.0	QMRF

Others

Hepatotoxicity model IRFMN Author: IRFMN Version: 1.0.1	QMRF
NOAEL Author: IRFMN Version: 1.0.1	QMRF
Cramer Classification Author: TOXTREE (Implementation of TOXTREE model) Version: 1.0.1	QMRF
LD50 KNN Author: IRFMN Version: 1.0.0	QMRF
Liver LOAEL Author: IRFMN Version: 1.0.1	not available
Liver NOAEL Author: IRFMN Version: 1.0.1	not available

ico-enviromental

Environmental Fate and Distribution

Biodegradability

Ready Biodegradability Author: IRFMN Version: 1.0.10	QMRF
Persistence Sediment Class Author: IRFMN Version: 1.0.1	QMRF
Persistence Sediment reg Author: IRFMN Version: 1.0.1	QMRF
Persistence Soil Class Author: IRFMN Version: 1.0.1	QMRF
Persistence Soil reg Author: IRFMN Version: 1.0.1	QMRF
Persistence Water Class Author: IRFMN Version: 1.0.1	QMRF
Persistence Water reg Author: IRFMN Version: 1.0.1	QMRF
Air HL CORAL Author: IRFMN Version: 1.0.1	QMRF

Bioaccumulation

BCF CAESAR Author: IRFMN Version: 2.1.15	QMRF
BCF Meylan Author: Implementation of BCFBAF EPISuite model Version: 1.0.4	QMRF
BCF KNN Author: IRFMN Version: 1.1.1	QMRF
BCF Arnot-Gobas Author: Implementation of BAFBCF EPISuite model Version: 1.0.1	QMRF

ico-ecotoxicology

Ecotoxicology

Fish Toxicity

Zebrafish embryo AC50 Author: IRFMN Version: 1.0.1	QMRF
Fish MOA EPA Author: EPA T.E.S.T (Implementation of EPA T.E.S.T model) Version: 1.0.2	QMRF
Verhaar Classification Author: TOXTREE (Implementation of TOXTREE model) Version: 1.0.1	QMRF
Fish LC50 SarPy Author: IRFMN Version: 1.0.3	QMRF
Fish LC50 KNN Author: IRFMN Version: 1.0.1	QMRF
Fish LC50 NIC Author: NIC Version: 1.0.1	QMRF
Fish LC50 IRFMN Author: IRFMN Version: 1.0.1	QMRF
Fish LC50 Combase Author: IRFMN Version: 1.0.1	QMRF
Fish NOEC IRFMN Author: IRFMN Version: 1.0.1	QMRF
Fathead LC50 EPA Author: EPA (Implementation of EPA T.E.S.T model) Version: 1.0.8	QMRF
Fathead LC50 KNN Author: IRFMN Version: 1.1.1	QMRF
Guppy LC50 KNN Author: IRFMN Version: 1.1.1	QMRF

Daphnia Toxicity

Daphnia LC50 EPA Author: EPA (Implementation of EPA T.E.S.T model) Version: 1.0.8	QMRF
Daphnia LC50 DEMETRA Author: IRFMN Version: 1.0.4	QMRF
Daphnia EC50 IRFMN Author: IRFMN Version: 1.0.1	QMRF
Daphnia EC50 Combase Author: IRFMN Version: 1.0.1	QMRF
Daphnia NOEC IRFMN Author: IRFMN Version: 1.0.1	QMRF

Algae Toxicity

Algae EC50 IRFMN Author: IRFMN Version: 1.0.1	QMRF
Algae EC50 Combase Author: ProtoQSAR Version: 1.0.1	QMRF
Algae NOEC IRFMN Author: IRFMN Version: 1.0.1	QMRF
Algae Classification Combase Author: ProtoQSAr Version: 1.0.1	QMRF

Terrestrial Toxicity and others

Bee MOA Author: IRFMN Version: 1.0.2	QMRF
Bee acute toxicity KNN Author: IRFMN Version: 1.0.1	QMRF
Sludge Classification Combase Author: ProtoQSAR Version: 1.0.1	QMRF
Sludge EC50 Combase Author: ProtoQSAR Version: 1.0.1	QMRF

ico-physicochemical

Physico-chemical Properties

Partition Coefficient

LogP Meylan

Author: IRFMN (Implementation EPISuite model)
Version: 1.1.5

QMRF

MlogP

Author: IRFMN
Version: 1.0.1

AlogP

Author: IRFMN
Version: 1.0.1

Others

Water solubility Author: IRFMN Version: 1.0.1	QMRF
Hydrolysis CORAL Author: IRFMN Version: 1.0.1	QMRF
Henry's Law OPERA Author: OPERA Version: 1.0.1	QMRF
KOC OPERA Author: OPERA Version: 1.0.1	QMRF
KOA OPERA Author: OPERA Version: 1.0.1	QMRF

ico-admeEco

PBPK-ADME for Ecological Receptors

Bioaccumulation

BCF CAESAR Author: IRFMN Version: 2.1.15	QMRF
BCF Meylan Author: Implementation of BCFBAF EPISuite model Version: 1.0.4	QMRF
BCF KNN Author: IRFMN Version: 1.1.1	QMRF
BCF Arnot-Gobas Author: Implementation of BAFBCF EPISuite model Version: 1.0.1	QMRF

Others

kM/HL EpiSuite

Author: Implementation of kM BCFBAF EPISuite model
Version: 1.0.0

ico-admeHuman

PBPK-ADME for Humans

Aromatase

Aromatase activity

Author: IRFMN
Version: 1.0.1

Aromatase activity TOX21

Author: IRFMN
Version: 1.0.0

not available

Hepatic Steatosis

Hepatic Steatosis MIE NRF2 Author: IRFMN Version: 1.0.0	QMRF
Hepatic Steatosis MIE PPARa up Author: IRFMN Version: 1.0.0	QMRF
Hepatic Steatosis MIE PPARg up Author: IRFMN Version: 1.0.0	QMRF
Hepatic Steatosis MIE PXR up Author: IRFMN Version: 1.0.0	QMRF

Plasma Protein Binding

PPB logK

Author: IRFMN
Version: 1.0.0

PPB sqFU

Author: IRFMN
Version: 1.0.0

not available

Skin Permeation

Skin Permeation Potts and Guy

Author: IRFMN
Version: 1.0.0

QMRF

Skin Permeation Ten Berge

Author: IRFMN
Version: 1.0.0

Others

P-Glycoprotein activity

Author: IRFMN
Version: 1.0.1

Adipose tissue:blood INERIS

Author: INERIS
Version: 1.0.1

Total body elimination HL

Author: IRFMN
Version: 1.0.1

Triebe, J., Worth, A., Janusch Roi, A. and Coe, A., JRC QSAR Model Database: EURL ECVAM DataBase service on ALternative Methods to animal experimentation: To promote the development and uptake of alternative and advanced methods in toxicology and biomedical sciences: User Support & Tutorial, EUR 28713 EN, Publications Office of the European Union, Luxembourg, 2017, ISBN 978-92-79-71406-1, doi:10.2760/905519, JRC107491