Danish (Q)SAR-database

Tabeloversigt ?
dkdb
Tabel

dkdb


Beskrivelse ?

See Brugervejledning in Document 3

Størrelse (Antal rækker) ?

166072

Indhold (Kolonner/variable) ?

Navn Indhold
CAS CAS registry number
Chemical_name Chemical Name
Smiles SMILES structural information
AIRPERCENT Environmental Partitioning (MacKay) I Air
AIRPERCENT3 Environmental Partitioning (MacKay) III Air
ALGCALC Algae (selen.) EC50 mg/l Prediction
AOPOH50D Atmosph. oxidation (OH)
AOPOZDAY Atmosph. oxidation (Ozone)
BCFBINT Bioconcentration logBCF1 (Bintein)
BCFSYR Bioconcentration logBCF2 (Syracuse)
BPN Boiling point (C)
BPP1 Biodegradation I Syracuse BPP Linear
BPP2 Biodegradation I Syracuse BPP Non-linear
BPP3 Biodegradation I Syracuse BPP Ultimate
BPP4 Biodegradation I Syracuse BPP Primary
CPMCALC CPDB Mouse TD50 mg/kg Prediction
CPRCALC CPDB Rat TD50 mg/kg Prediction
DAPHCALC Daphnia m. LC50 mg/l Prediction
FATEFLAG Intermediate field, ignore
GIABSHI Intermediate field, ignore
GIABSLO % G.I. abs. for 1 mg dose
HENRY Henry’s const. atmm3/Mole
HYDRO50PERCENTD Hydrolysis
LOGKOC LogKoc
LOGKOW LogP oct/water
MBPP1 Biodegradation I Syracuse MITI Linear
MBPP2 Biodegradation I Syracuse MITI Non-linear
MCFHCALC Fath. Minn. LC50 mg/l Prediction
MOLWT Molecular wt.
MPN Melting point (C)
NPOLBFISH Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein
NPOLSFISH Lethal Body Burden (Fish) Polar narcosis LC50 mg/l for Syracuse
OACUTE_NUM Intermediate field, ignore
POLARBFISH Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein
POLSFISH Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Syracuse
RBARPOT Intermediate field, ignore
SATCONMGL Max.sat.vap.conc.mg/l@20C
SEDPERCENT3 Environmental Partitioning (MacKay) III Sediment
SEDIMENTPERCENT Environmental Partitioning (MacKay) I Sediment
SOILPERCENT Environmental Partitioning (MacKay) I Soil
SOILPERCENT3 Environmental Partitioning (MacKay) III Soil
SOLMGLH2O Solubility mg/l
TETRCALC Tetrahym p. IG50 mg/l Prediction
VAPMMHG Vapour press. mmHG
WATERPERCENT Environmental Partitioning (MacKay) I Water
WATERPERCENT3 Environmental Partitioning (MacKay) III Water
ALGDISC Intermediate field, ignore
ALGQUAL Algae (selen.) EC50 mg/l Domain
ARHCALC ArH receptor binding Prediction
ARHQUAL ArH receptor binding Domain
CPMDISC Intermediate field, ignore
CPMQUAL CPDB Mouse TD50 mg/kg Domain
CPRDISC Intermediate field, ignore
CPRQUAL CPDB Rat TD50 mg/kg Domain
DAPHDISC Intermediate field, ignore
DAPHQUAL Daphnia m. LC50 mg/l Domain
DERMAL Dermal abs mg/cm2/event
ECOALG Intermediate field, ignore
ECODAPH Intermediate field, ignore
ECOFISH Intermediate field, ignore
ECOSARCL Intermediate field, ignore
MCAIRCALC Respiratory sensitization Prediction
MCAIRQUAL Respiratory sensitization Domain
MCALCALC Skin sensitization Prediction
MCALQUAL Skin sensitization Domain
MCAMCALC Ames test Prediction
MCAMQUAL Ames test Domain
MCCMCALC Mouse, COMET assay Prediction
MCCMQUAL Mouse, COMET assay Domain
MCCRCALC Chrom. Aber. (CHO) Prediction
MCCRQUAL Chrom. Aber. (CHO) Domain
MCDLCALC Rodent, Dom. Lethal Prediction
MCDLQUAL Rodent, Dom. Lethal Domain
MCDNCALC DNA react. (Ashby fragments) Prediction
MCDNQUAL DNA react. (Ashby fragments) Domain
MCEACALC Estrogen receptor binding 1 Prediction
MCEAQUAL Estrogen receptor binding 1 Domain
MCEBCALC Estrogen receptor binding 2 Prediction
MCEBQUAL Estrogen receptor binding 2 Domain
MCF1CALC FDA Cancer Male Rat Prediction
MCF1QUAL FDA Cancer Male Rat Domain
MCF2CALC FDA Cancer Female Rat Prediction
MCF2QUAL FDA Cancer Female Rat Domain
MCF3CALC FDA Cancer Male Mouse Prediction
MCF3QUAL FDA Cancer Male Mouse Domain
MCF4CALC FDA Cancer Female Mouse Prediction
MCF4QUAL FDA Cancer Female Mouse Domain
MCF5CALC CDER Proprietary MR Prediction
MCF5QUAL CDER Proprietary MR Domain
MCF6CALC CDER Proprietary FR Prediction
MCF6QUAL CDER Proprietary FR Domain
MCF7CALC CDER Proprietary MM Prediction
MCF7QUAL CDER Proprietary MM Domain
MCF8CALC CDER Proprietary FM Prediction
MCF8QUAL CDER Proprietary FM Domain
MCFHDISC Intermediate field, ignore
MCFHQUAL Fath. Minn. LC50 mg/l Domain
MCHGCALC HGPRT (CHO) Prediction
MCHGQUAL HGPRT (CHO) Domain
MCLSCALC CPDB Liver specific Prediction
MCLSQUAL CPDB Liver specific Domain
MCML2CALC Mouse lymphoma Prediction
MCML2QUAL Mouse lymphoma Domain
MCRPCALC Estrogen reporter gene Prediction
MCRPQUAL Estrogen reporter gene Domain
MCS9CALC Direct, S-9 (Ames) Prediction
MCS9QUAL Direct, S-9 (Ames) Domain
MCSCCALC Mouse, SCE bone m Prediction
MCSCQUAL Mouse, SCE bone m Domain
MCSHCALC Cell transform. (SHE) Prediction
MCSHQUAL Cell transform. (SHE) Domain
MCSLCALC Dros. SL-Rec. Lethal Prediction
MCSLQUAL Dros. SL-Rec. Lethal Domain
MCTERCALC Teratogenicity (FDA TERIS) Prediction
MCTERQUAL Teratogenicity (FDA TERIS) Domain
MCUDCALC UDS (Rat hepatocyte) Prediction
MCUDQUAL UDS (Rat hepatocyte) Domain
MITICALC Biodegradation II DEPA Multicase READY Prediction
MITIQUAL Biodegradation II DEPA Multicase READY Domain
MN2CALC Mouse micronucleus Prediction
MN2QUAL Mouse micronucleus Domain
OACUTE_TXT Intermediate field, ignore
OLDCSMILES Intermediate field, ignore
PGBPCALC Base-pair (Ames) Prediction
PGBPQUAL Base-pair (Ames) Domain
PGFSCALC Frame-shift (Ames) Prediction
PGFSQUAL Frame-shift (Ames) Domain
PGPTCALC Rev.>10xCtrl. (Ames) Prediction
PGPTQUAL Rev.>10xCtrl. (Ames) Domain
RBA Intermediate field, ignore
RBARPRB Intermediate field, ignore
RBP Intermediate field, ignore
RTECSCC Intermediate field, ignore
RULE5 Bioavail. (Rule of 5)
SKNCALC Severe skin irritation Prediction
SKNQUAL Severe skin irritation Domain
T95STR Intermediate field, ignore
TETRDISC Intermediate field, ignore
TETRQUAL Tetrahym p. IG50 mg/l Domain
AFFILIATION Intermediate field, ignore