March 30, 2023

Modification of QSAR Class Names
Before (KATE2020 ver. 3.0)

After (KATE2020 ver. 4.0)

phenol not reactive - acidphenol unreactive w/ acidaldehyde F-D

aldehyde

ester alcohol reactive

ester reactive

ester acrylateester reactive acrylate

phenol bisphenol

phenol unreactive bisphenol

CNO_X phenol reactive, w/o o-formyl, OH,NH2

CNO_X phenol reactive, w/o ortho-CHO, ortho/para-OH,NH2

CNO_X phenol reactive, w/o o-formyl, w/ OH,NH2

CNO_X phenol reactive, w/ ortho-CHO, ortho/para-OH,NH2phenol unreactive w/o Xphenol unreactive w/o X, HRAC Ea

phenol unreactive w X

phenol unreactive w/ X, w/o HRAC Ea

CNO_X reactive phenol w/ 14- 12- (OH, N)

CNO_X reactive phenol w/ ortho/para-OH, NH2

reactive phenol w/o 14- 12- (OH, NH2) w/ nitro

phenol reactive w/ ortho,para-OH,NH2, w/o nitro

CO_X ether reactive (epoxide)

CO_X ether reactive, epoxide

CNO_X reactive phenol w/ 14- 12- (OH, N)

CNO_X reactive phenol w/ ortho/para-OH,NH2

C_X HC unreactive

C_X hydrocarbon unreactive

Cnos_X unreactive

Cnos_X heteroaromatic unreactive

C_X unreactive aliphatic w/ X

C_X hydrocarbon unreactive aliphatic w/ X

C_X unreactive aromatic w/ X

C_X hydrocarbon unreactive aromatic w/ X

C_X unreactive aromatic w/o X, fused R3=0

C_X hydrocarbon unreactive aromatic w/o X, fused R3=0

C_X aromatic wo X, R3>0

C_X hydrocarbon unreactive aromatic w/o X, R3=0

C_X_aromatic HC w/o X, fused R>1

C_X hydrocarbon unreactive aromatic w/o X, fused R>1

C_X unreactive aromatic w/o X, fused R=0

C_X hydrocarbon unreactive aromatic w/o X, fused R=0

C_X unreactive aliphatic w/ X, excl. Halomethane

C_X hydrocarbon unreactive aliphatic w/ X, excl. Halomethane

C_X unreactive halomethane

C_X hydrocarbon unreactive halomethane

CO_X alcohol reactive C-OH w/ proMichael

CO_X alcohol reactive w/ proMichael 8

CO_X alcohol unreactive (w/ EO) (daphnid), not acute toxic

CO_X alcohol unreactive w/ EO daphnid

CNO_X ketone reactive (KP)

CNO_X ketone reactive

COS_X ester reactive alcohol

CO_X ester reactive

COS_X other reactive ester(malonate)

CO_X ester reactive malonate

CO_X alcohol reactive C-OH w/o proMichael

CO_X alcohol reactive w/o proMichael 8

CO_X alcohol reactive C-OH w/o pinacol

CO_X alcohol reactive w/o pinacol

CO_X alcohol reactive C-OH w/ pinacol

CO_X alcohol reactive w/ pinacol

CO_X other unreactive(peroxy)

CO_X peroxy unreactive

CNO_X aldehyde aliphatic reactive

CNO_X aldehyde reactive aliphatic

CNO_X aldehyde aromatic reactive

CNO_X aldehyde reactive aromatic

C_X w/ X, w/ gem-Cl2, 1,2-Cl2, TCE

C_X w/ X, incl. gem/vic Cl,TCE

COS_X C-thiol

COS_X thiol

CSO-X -SO3H, Sulfonic Acid, sulfo-, -sulfonic acid (not QSAR use)

COS-X sulfonic acid

CSO-X sulfoxide, sulfone unreactive

CSO-X sulfoxide unreactive

C_X unreactive aliphatic w/o X

C_X hydrocarbon unreactive aliphatic w/o X

C_X reactive HC

C_X hydrocarbon reactive

Cnos_X reactive excl. HC

CNOSP_X reactive

C_X reactive HC, excl. ClC=CCCl

C_X hydrocarbon reactive excl. 1,3-Dichloropropene

Cnos_X reactive excl. HC, nC=C

CNOSP_X reactive excl. n-vinyl

N_X amine aliphatic NH2=1

amine primary unreactive NH2=1

amine mitigated or acidamine hindered or acid

CNO_X amine NH2 reactive (ecld. hydrazine)

CNOS_X amine primary reactive excl. hydrazine

CN_X amine unreactive aromatic w/o NO2, SO2 w/ o-Camine primary unreactive aromatic w/o NO2, SO, ortho-NH2

amine primary unreactive aromatic w/ NO2,SO w/o ortho-NH2

amine primary unreactive aromatic w/ NO2,SO

CNO_X NH2 reactive (OH,NH2, hetero-NH2)

CNOS_X amine primary reactive w/ ortho,para-OH,NH2

amine NH2 reactive (hydrazine)

amine primary reactive (hydrazine)

NH2 reactive (w/o OH, Nv3X3) Daphnid

CNOS_X amine primary reactive w/o OH, Daphnid

NH2 reactive (w/ OH, Nv3X3) Daphnid chronic

CNOS_X amine primary reactive w/ OH, Daphnid Chronic

CNO_X amine sec, tert unreactive w/ N-Oxide,N-N=O

CNO_X amine sec, tert unreactive w/ N-Oxide,Nitroso

Before (KATE2020 ver. 3.0)

After (KATE2020 ver. 4.0)

COS_X ketone unreactive aliphatic

CNO_X aldehyde, ketone

CNOS_X basic aromatic n reactive, excl CN n+

CNOS_X aromatic n reactive, excl nitrile

CNOS_X SH unreactive

CNOS_X sulfur unreactive w/o thiol

CNOS_X S reactive

CNOS_X sulfur reactive

CNOS_X hydrazine general

CNOS_X hydrazine

CN_X C=N unreactive

CN_X imine

CNO_X nitro >1

CNO_X nitro >1 reactive

CNO_X nitro mono unreactive (Alga)

CNO_X nitro mono unreactive Alga

CNO_X nitro >1 w/ 4-halogen, NO2

CNO_X nitro >1 reactive w/o para-halogen,NO2

CNOS_X carbamate unreactive

CNOS_X carbamate unreactive Fish

CNOS_X carbamate reactive (incl isocyanate)

CNOS_X carbamate unreactive incl. isothiocyanate Fish

CNOS_X amine NH2 w/ C=O

CNOS_X amine primary w/ C=O

CNOS_X amine aromatic less toxic

CNOS_X amine aromatic w/ aliphatic carbon

CNOS_X amine aromatic slight toxic

CNOS_X amine aromatic w/o aliphatic carbon

CNOS_X amine sec, w/o n

CNOS_X amine sec, tert w/o n

CNOS_X amine sec w/ n

CNOS_X amine sec, tert w/ n

CNOS_X amine sec, di-functional

CNOS_X amine sec, tert multi

CNO_X amine sec w/o n Daphnid

CNO_X amine sec mono w/o n Daphnid

CNOS_X amine tert, unreactive w/ C=O

CNOS_X amine tert unreactive w/ C=O

CN_X nitril unreactive aromatic

CN_X nitrile unreactive aromatic

CN_X nitril reactive

CN_X nitrile reactive

CNO_X nitril reactive

CNO_X nitrile reactive

CNO_X nitril unreactive

CNO_X nitrile reactive

amide reactive, excl. a-C=O

amide reactive, excl. C=O,S,N

amide reactive (other class) (not QSAR use)

amide reactive (Oxamyl, Strychnine hemisulphate salt)

amide reactive (Daphnid)

CNO_X amide reactive Daphnid

CNO_X amide unreactive (Alga), not acute toxic, may >100mg/L

CNO_X amide unreactive Alga

CNO_X amide reactive (Alga)

CNO_X amide reactive Alga

CNOS_X urea unreactive

CNOS_X ether aromatic

CNOS_X hydrazine NH,NH0

CNOS_X hydrazine NH

CNO_X azo -N=N-

CNO_X azo

tentative CNOS_X halogen, reactive

CNOS_X halogen reactive

CNOSP_X phosphorus reactive (IRAC, HRAC, reactive alcohol) w/o N,n

CNOSP_X phosphorus reactive w/o N,n

CNOSP_X phosphorus reactive (IRAC, HRAC, reactive alcohol) w/ N,n

CNOSP_X phosphorus reactive w/ N,n

CNO_X unreactive (Fish chronic), excl. (CnosX w/o n+)

CNO_X unreactive Fish Chronic, w/ N,O

CNO_X reactive (Fish chronic)

CNO_X reactive Fish Chronic

CNOS_X acid general

CNOS_X acid unreactive

CNOS_X oxoacid general, carboxylic, not hindered

CNOS_X oxoacid unreactive, carboxylic, unhindered

CNOS_X acid reactive w/o N+

CNOS_X oxoacid unreactive, carboxylic, unhindered

CNOS_X acid not carboxylic general

CNOS_X acid sulfonic unreactive

alcohol unreactive (w EO) alga

alcohol unreactive w/ EO alga

CO_X alcohol reactive C-OH w/o acid alga not acute toxic

CO_X alcohol reactive w/o acid algaCO_X ether unreactive excl HRAC Alga

CO_X ether unreactive excl. HRAC Ea Alga

C_X HC (all HC)

C_X hydrocarbon Alga Chronic

Cnos_X unreactive excl. pyridine Alga

Cnos_X heteroaromatic excl. pyridine Alga

MLR:C_X HC aromatic w/o X, excl. biphenyl

C_X aromatic hydrocarbon w/o X, excl. biphenyl

amine unreactive NH2 =1 aliphatic (alga)amine primary unreactive aliphatic NH2=1 alga

CNOS_X aromatic n unreactive (alga)

CNOS_X aromatic n unreactive Alga

CNOS_X aromatic n reactive (alga)

CNOS_X aromatic n reactive Algaaromatic n reactive

aromatic n reactive Alga

CNOS_X SH unreactive alga

CNOS_X sulfur unreactive Alga

CNOS_X S reactive alga excl. SSCNOS_X sulfur reactive excl. disulfide Alga

CNOS_X S reactive alga incl. SSCNOS_X sulfur reactive disulfide Alga

CNOS_X carbamate reactive alga

CNOS_X carbamate reactive incl. isothiocyanate Alga

narcotic group (Alga chronic)

Narcotic group Alga Chronic

CNO_X alcohol unreactive (wo EO) alga

CNO_X alcohol unreactive w/o EO Alga

Cnos_X reactive alga, excl. pyrole

Cnos_X heteroaromatic reactive excl. pyrrole AlgaBefore (KATE2020 ver. 3.0)

After (KATE2020 ver. 4.0)

Cnos_X reactive alga, pyrole

Cnos_X heteroaromatic reactive pyrrole Alga

CNOS_X aromatic n reactive (daphnid)

CNOS_X aromatic n reactive Daphnid

CNOS_X hydrazine w/o NH2 or in ring

CNOS_X hydrazine w/o NH2 or in ring Daphnid

CNOS_X carbamate unreactive

CNOS_X carbamate unreactive Daphnid

narcotic group (Daphnid chronic)

narcotic group Daphnid Chronic

CNOS_X aromatic n unreactive, excl. triazine

CNOS_X aromatic n unreactive, excl. triazine Fish

CNOS_X aromatic n unreactive (fish) triazine

CNOS_X aromatic n unreactive triazine Fish

CNOS_X S reactive fish excl. thiophenol

CNOS_X sulfur reactive excl. thiophenol Fish

CNOS_X S reactive fish incl. thiophenol

CNOS_X sulfur reactive thiophenol Fish

Cnos_X reactive alga, n,cC=C

Cnos_X heteroaromatic reactive w/ vinyl Fish, Daphnid

primary alcohol

CO_X primary alcohol

amine NH2 reactive

amine primary reactive

phenol reactive Daphnid

phenol reactive

Cnos_X reactive alga

Cnos_X heteroaromatic reactive Alga

phenol not reactive, w/o acidphenol unreactive w/o acid

ester unreactive

ester unreactive w/o acid

Cnos_X unreactive argae

Cnos_X heteroaromatic unreactive Alga