Type	Model	Endpoint	Unit	OPERA Version	QMRF	JRC report ID
Structural properties	MolWeight	Molecular weight	g/mol	2.0		
	nbAtoms	Number of atoms	count	2.0		
	nbHeavyAtoms	Number of heavy atoms (i.e. not hydrogen)	count	2.0		
	nbC	Number of carbon atoms	count	2.0		
	nbO	Number of oxygen atoms	count	2.0		
	nbN	Number of nitrogen atoms	count	2.0		
	nbAromAtom	Number of aromatic atoms	count	2.0		
	nbRing	Number of rings	count	2.0		
	nbHeteroRing	"Number of rings containing heteroatoms (N, O, P, S, or halogens)"	count	2.0		
	Sp3Sp2HybRatio	Fraction of sp3 carbons to sp2 carbons	fraction	2.0		
	nbRotBd	"Number of rotatable bonds, excluding terminal bonds"	count	2.0		
	nbHBdAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	count	2.0		
	ndHBdDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	count	2.0		
	nbLipinskiFailures	Number failures of the Lipinski's Rule Of 5	count	2.0		
	TopoPolSurfAir	Topological polar surface area	A^2	2.0		
	MolarRefract	Molar refractivity	m3/mol	2.0		
	CombDipolPolariz	Combined dipolarity/polarizability	dipole moment/ volume	2.0		
Physicochemical properties	BP	Boiling Point at 760 mm Hg	Degree C	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-12-0021
	HL	Henry’s Law constant (air/water partition coefficient) at 25C	Log10 atm-m3/mole	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-19-0020
	KOA	The octanol/air partition coefficient.	Log 10 unitless	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-18-0018
	LogP	Octanol-water partition coefficient	Log 10 unitless	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-16-0016
	MP	Melting Point	Degree C	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-11-0015
	VP	Vapor Pressure	Log10 mmHg	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-14-0013
	WS	Water solubility at 25C.	Log10 moles/L	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-13-0012
	RT	HPLC retention time.	Minutes 	1.5		
	Pka	Logarithmic (acid) dissociation constant	Unitless 	2.0		
	logD	Octanol-water distribution coefficient	Log10 unitless	2.0		
Environmental fate	LogBCF	Fish bioconcentration factor	Log10 unitless	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-24a-0023
	AOH	"OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals"	Log10 cm3/molecule-sec	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-22b-0024
	BioDeg	biodegradation half-life for compounds containing only carbon and hydrogen 	Log10 days	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-23b-0022
	RBioDeg	Ready biodegradability of organic chemicals	Binary 0/1	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-23a-0014
	KM	The whole body primary biotransformation rate (half-life) constant for organic chemicals in fish.	Log10 days	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-66-0019
	KOC	soil adsorption coefficient of organic compounds.	Log10 L/Kg	1.5	http://qsardb.jrc.ec.europa.eu/qmrf	Q17-26-0017
Toxicology endpoints	CERAPP-Binding	Collaborative Estrogen Receptor Activity Prediction Project. Binding consensus	Binary 0/1	2.0		
	CERAPP-Agonist	Collaborative Estrogen Receptor Activity Prediction Project. Agonist consensus	Binary 0/1	2.0		
	CERAPP-Antagonist	Collaborative Estrogen Receptor Activity Prediction Project. Antagonist consensus	Binary 0/1	2.0		
	CoMPARA-Binding	Collaborative Modeling Project for Androgen Receptor. Binding consensus	Binary 0/1	2.0		
	CoMPARA-Agonist	Collaborative Modeling Project for Androgen Receptor. Agonist consensus	Binary 0/1	2.0		
	CoMPARA-Antagonist	Collaborative Modeling Project for Androgen Receptor. Antagonist consensus	Binary 0/1	2.0		
	CATMoS-VT	Collaborative Acute Toxicity Modeling Suite. very_toxic LD50 ? 50 mg/kg vs LD50 > 50 mg/kg	Binary 0/1	2.0		
	CATMoS-NT	Collaborative Acute Toxicity Modeling Suite. Nontoxic. LD50 > 2000 mg/kg vs LD50  ? 2000 mg/kg	Binary 0/1	2.0		
	CATMoS-EPA	Collaborative Acute Toxicity Modeling Suite.  EPA_categories. 1 is LD50 ? 50 mg/kg; 2 is LD50 > 50 to ? 500 mg/kg; 3 is LD50 >500 to LD50 ? 5000 mg/kg; 4 is LD50 >5000 mg/kg	multiclass	2.0		
	CATMoS-GHS	Collaborative Acute Toxicity Modeling Suite. GHS_categories. 1 is LD50 ? 5 mg/kg; 2 is LD50 > 5 to ? 50 mg/kg; 3 is LD50 >50 to LD50 ? 300 mg/kg; 4 is LD50 >300 to LD50 ? 2000 mg/kg; 5 is LD50 >2000 mg/kg	multiclass	2.0		
	CATMoS-LD50	Collaborative Acute Toxicity Modeling Suite. LD50 point estimate model	log mg/kg	2.0		
	UGT	Glucuronidation: substrate selectivity	unitless	Future		
	SULT	Sulfation: substrate selectivity	unitless	Future		
	CACO2	Caco-2 permeability	unitless	Future		
	SixPack	"Acute Toxicity Six-Pack Endpoints (Skin sensitization (potency), Ocular irritation, Dermal irritation, Acute Oral (done: CATMoS), Acute Inhalation)"	Various	Future		
	AquaTox	Fish Acute Toxicity (LC50)	Molar concentration	Future		
	CarcMech	Cancer hallmarks and key characteristics of carcinogens	unitless	Future		
	DevMech	Mechanisms of developmental toxicity	unitless	Future		
ADME endpoints	Fu	Human plasma fraction unbound	Percent	In prep		
	Clint	Hepatic intrinsic clearance	mL/min/kg	In prep