SUPPLEMENTARY MATERIALS

Appendix-Table-1. Eye corrosion toxicity data set of 504 chemicals used in the development of QSAR-21

Sr. No. CHEMNAME CAS_NR ACTIVITY1 BIS(2-ETHYLHEXYL) PHTHALATE 117-81-7 02 BUTANE 106-97-8 03 CHLORODIFLUOROMETHANE 75-45-6 04 DICHLORVOS 62-73-7 05 DIMETHOATE 60-51-5 06 ETHANE 74-84-0 07 ISODECANOL 25339-17-7 08 LINDANE 58-89-9 09 METHYL CHLORIDE 74-87-3 0

10 MEVINPHOS 7786-34-7 011 PROPANE 74-98-6 012 PROPANIL 709-98-8 013 TRIETHYLENE GLYCOL MONOMETHYL ETHER 112-35-6 014 1,1,2-TRICHLORO-1,2,2-TRIFLUOROETHANE 76-13-1 015 BUTADIENE 106-99-0 016 1-BUTENE 106-98-9 017 DECYL ALCOHOL 112-30-1 018 1-NAPHTHYLAMINE 134-32-7 019 2-CHLOROETHANOL 107-07-3 020 METHYL BUTYL KETONE 591-78-6 021 3-HEPTANONE 106-35-4 022 ACRIDINE 260-94-6 023 CHLORAMBEN 133-90-4 024 BENFLURALIN 1861-40-1 025 BENOMYL 17804-35-2 0

1

26 BENZALDEHYDE 100-52-7 027 BENZYL BENZOATE 120-51-4 028 BIFENTHRIN 82657-04-3 029 CHLORBENSIDE 103-17-3 030 CHLOROBENZILATE 510-15-6 031 CHLOROTRIFLUOROMETHANE 75-72-9 032 CHLORPROPHAM 101-21-3 033 CUMENE 98-82-8 034 CYPROMID 2759-71-9 035 DECENE 25339-53-1 036 DIALIFOR 10311-84-9 037 DIALLATE 2303-16-4 038 DIETHYL PHTHALATE 84-66-2 039 DIETHYLENE GLYCOL 111-46-6 040 DIURON 330-54-1 041 DOPAMINE 51-61-6 042 SORBITOL 50-70-4 043 ETHYL FORMATE 109-94-4 044 ETHYLENE GLYCOL DIACETATE 111-55-7 045 ETHYLENE GLYCOL MONOETHYL ETHER 110-80-5 046 METHANETHIOL 74-93-1 047 N,N-DIMETHYLACETAMIDE 127-19-5 048 N-BUTYL GLYCIDYL ETHER 2426-08-7 049 AMYL ALCOHOL 71-41-0 050 UNDECANE 1120-21-4 051 OXYFLUORFEN 42874-03-3 052 CYMENE, P- 99-87-6 053 DIENOCHLOR 2227-17-0 054 PROPOXUR 114-26-1 055 1-METHOXY-2-PROPANOL 107-98-2 056 RESMETHRIN 10453-86-8 0

2

57 RONNEL 299-84-3 058 TEMEPHOS 3383-96-8 059 TERBACIL 5902-51-2 060 TETRAFLUOROETHYLENE 116-14-3 061 TRIBUTYL PHOSPHATE 126-73-8 062 TRIS(2-METHYLPHENYL) PHOSPHATE 78-30-8 063 (D)-ETHIONINE 535-32-0 064 TRIMETHYLOLPROPANE 77-99-6 065 1,4-DIISOPROPYLBENZENE 100-18-5 066 11-AMINOUNDECANOIC ACID 2432-99-7 067 ARACHIDYL ALCOHOL 629-96-9 068 N-TERT-BUTYL-2-BENZOTHIAZOLESULFENAMIDE 95-31-8 069 2,2,4,4-TETRAMETHYLCYCLOBUTANE-1,3-DIONE 933-52-8 070 ASARONALDEHYDE 4460-86-0 071 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL 142-30-3 072 2,6-DICHLOROBENZAMIDE 2008-58-4 073 2-FLUORENAMINE 153-78-6 074 ISOPROPENYL METHYL ETHER 116-11-0 075 2-METHYL-2-NITRO-1-PROPANOL 76-39-1 076 1,2-DICHLORO-4-(TRIFLUOROMETHYL)BENZENE 328-84-7 077 N-4-FLUORENYLACETAMIDE 28322-02-3 078 AVOBENZONE 70356-09-1 079 BENZYL SULFIDE 538-74-9 080 BIS(2-CHLOROISOPROPYL) ETHER 39638-32-9 081 BIS(2-ETHYLHEXYL) SEBACATE 122-62-3 082 1, 4-BENZENEDICARBOXYLIC ACID, 1,4-BIS(2-HDYROXYETHYL) ESTER 959-26-2 083 BROMOXYNIL OCTANOATE 1689-99-2 084 C.I. DISPERSE ORANGE 1 2581-69-3 085 C.I. PIGMENT YELLOW 74 6358-31-2 086 C.I. REACTIVE BLUE 19 2580-78-1 087 CYANAZINE 21725-46-2 0

3

88 1-AMINOCYCLOPENTANECARBOXYLIC ACID 52-52-8 089 CYCLOPIAZONIC ACID 18172-33-3 090 DIACETONE ACRYLAMIDE 2873-97-4 091 DIETHYL ADIPATE 141-28-6 092 DIETHYL ISOPHTHALATE 636-53-3 093 DIHEXYL AZELATE 109-31-9 094 DIISOBUTYL ADIPATE 141-04-8 095 DIPENTAERYTHRITOL 126-58-9 096 DIPHENYL CARBONATE 102-09-0 097 N-METHYLCARBAMIC ACID, ETHYL ESTER 105-40-8 098 2-IMIDAZOLIDINONE 120-93-4 099 FLUOMETURON 2164-17-2 0

100 FUSARIC ACID 536-69-6 0101 HOMOSALATE 118-56-9 0102 HYDROPRENE 41096-46-2 0103 IMIDAZOLIDINYL UREA 39236-46-9 0104 2-METHYL-P-ANISIDINE 102-50-1 0105 METHYL OLEATE 112-62-9 0106 METHYL STEARATE 112-61-8 0107 1H-ISOINDOLE-1,3(2H)-DIONE, 2-(CYCLOHEXYLTHIO)- 17796-82-6 0108 2-BENZOTHIAZOLESULFENAMIDE, N,N-BIS(1-METHYLETHYL)- 95-29-4 0109 1,3-DIPHENYL-2-THIOUREA 102-08-9 0110 DECYL OCTYL ADIPATE 110-29-2 0111 OCTOCRYLENE 6197-30-4 0112 PADIMATE O 21245-02-3 0113 4'-CHLOROACETOACETANILIDE 101-92-8 0114 PENTACHLOROPHENYL METHYL SULFIDE 1825-19-0 0115 PRIMAQUINE 90-34-6 0116 4-TERT-BUTYLBENZOIC ACID 98-73-7 0117 TOLUENESULFONAMIDE, P- 70-55-3 0118 PYRIMETHANIL 53112-28-0 0

4

119 2-BUTANETHIOL 513-53-1 0120 SORBOSE, L- 87-79-6 0121 SULFOMETURON METHYL ESTER 74222-97-2 0122 TETRAMETHYLUREA 632-22-4 0123 2-BUTENE, TRANS- 624-64-6 0124 UNDECYLBENZENE 6742-54-7 0125 VIDARABINE 5536-17-4 0126 2,6,8-TRIMETHYLNONAN-1-OL NA 0127 ETHYLTOLUENE, M- 620-14-4 0128 SODIUM HYDROXYMETHYLGLYCINATE 70161-44-3 0129 CYCLODODECANE, 1,2,5,6,9,10-HEXABROMO- 3194-55-6 0130 BIUREA 110-21-4 0131 PROPYLENE GLYCOL 57-55-6 0132 1,3-DIISOPROPYLBENZENE 99-62-7 0133 1,5-DIMETHYLCYCLOOCTADIENE 3760-14-3 0134 HEXAMETHYLENE GLYCOL 629-11-8 0135 1,9-DECADIENE 1647-16-1 0136 BENZENE, BUTYL-, BRANCHED AND LINEAR 68411-44-9 0137 2, 3-DICHLORO-P-DIOXANE 95-59-0 0138 2',4',5'-TRIHYDROXYBUTYROPHENONE 1421-63-2 0139 2,4-DIFLUORONITROBENZENE 446-35-5 0140 2,6-BIS-(4',6'-DIMETHOXYPYRIMIDINE-2'-YL)OXYBENZOIC ACID NA 0141 TOLUENE-2,6-DIAMINE 823-40-5 0142 2,8-DIMETHYL-6-ISO-BUTYLNONAN-4-OL 10143-20-1 0143 C.I. SOLVENT YELLOW 3 97-56-3 0144 2-BUTYL-1-OCTANOL 3913-02-8 0145 2-DEOXYGLUCOSE 154-17-6 0146 2-ETHYLHEXYL PELARGONATE 59587-44-9 0147 2-IMIDAZOLETHION 24684-03-5 0148 ETHYLENE GLYCOL MONOMETHYL ETHER 109-86-4 0149 2-METHYLPENTANE 107-83-5 0

5

150 TOLUENE-3,4-DIAMINE 496-72-0 0151 3-CHLORO-4-FLUORONITROBENZENE 350-30-1 0152 3-METHYLHEXANE 589-34-4 0153 4,4'-BIS(DIMETHYLAMINO)BENZOPHENONE 90-94-8 0154 4,4'-METHYLENEBIS(2,6-DI-TERT-BUTYLPHENOL) 118-82-1 0155 4-AMINOPHENOL 123-30-8 0156 4-BROMOPHENETOLE 588-96-5 0157 CYMEN-5-OL, O- 3228-02-2 0

1585-AMINO-1-(2,6-DICHLORO-4-TRIFLUOROMETHYLPHENYL)-3-(1,1-DIMETHYLETHYL)-1H-1,2,4-TRIAZOLE NA 0

1595-AMINO-1-(2,6-DICHLORO-4-TRIFLUOROMETHYLPHENYL)-3-PENTAFLUOROETHYL-1H-1,2,4-TRIAZOLE NA 0

160 ALBENDAZOLE 54965-21-8 0161 ALLANTOIN 97-59-6 0162 ANILINE 62-53-3 0163 ARACHIDYL PROPIONATE 65591-14-2 0164 ASCORBYL PALMITATE 137-66-6 0165 AZELASTINE 58581-89-8 0166 AZITHROMYCIN 83905-01-5 0167 BETA-CAROTENE 7235-40-7 0168 BENDIOCARB 22781-23-3 0169 2,4-DIHYDROXYBENZOPHENONE 131-56-6 0170 2,2',4,4'-TETRAHYDROXYBENZOPHENONE 131-55-5 0171 OXYBENZONE 131-57-7 0172 SULISOBENZONE 4065-45-6 0173 BENZOPHENONE-5 6628-37-1 0174 BENZOPHENONE-9 3121-60-6 0175 BENZOYL PEROXIDE 94-36-0 0176 BIMATOPROST 155206-00-1 0177 BIOTIN 58-85-5 0178 BITHIONOL 97-18-7 0

6

179 BOSCALID 188425-85-6 0180 BROMOPROPYLATE 18181-80-1 0181 BROMUCONAZOLE 116255-48-2 0182 BUTYLPARABEN 94-26-8 0183 INDANTHRONE 81-77-6 0184 CARBENDAZIM 10605-21-7 0185 CETEARYL OCTANOATE NA 0186 CETYL RICINOLEATE 10401-55-5 0187 CHLORINATED PARAFFIN 63449-39-8 0188 CHLOROFORM 67-66-3 0189 CIDOFOVIR 113852-37-2 0190 CIPROFLOXACIN 85721-33-1 0191 CLODINAFOP-PROPARGYL 105512-06-9 0192 CYAZOFAMID 120116-88-3 0193 LAUROLACTAM 947-04-6 0194 CYCLODODECANE 294-62-2 0195 CYCLOSPORINE 59865-13-3 0196 CYPROCONAZOLE 94361-06-5 0197 CYSTEAMINE 60-23-1 0198 CARBON BLACK 1333-86-4 0199 D&C GREEN NO. 5 4403-90-1 0200 DECABROMOBIPHENYL 13654-09-6 0201 DEXAMETHASONE 50-02-2 0202 DIBUTYL PHENYL PHOSPHATE 2528-36-1 0203 DIFLUPREDNATE 23674-86-4 0204 DIISODECYL PHTHALATE 26761-40-0 0205 DIMETHENAMID-P 163515-14-8 0206 DIMETHYL SULFOXIDE 67-68-5 0207 DIPHACINONE 82-66-6 0208 DIPHENAMID 957-51-7 0209 DODECANE 112-40-3 0

7

2104H-THIENO(2, 3-B)THIOPYRAN-2-SULFONAMIDE, 4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-, 7,7-DIOXIDE, MONOHYDROCHLORIDE, (4S-TRANS)- 130693-82-2 0

211 ENTECAVIR 142217-69-4 0212 ERYTHROMYCIN 114-07-8 0213 2-ETHOXYETHYL METHACRYLATE 2370-63-0 0214 ETHOXYQUIN 91-53-2 0215 ETHYL 2-METHYLACETOACETATE 609-14-3 0216 ETHYL FERULATE 4046-02-0 0217 ETHYL RICINOLEATE 55066-53-0 0218 ETHYL TRIMETHYL ACETATE 3938-95-2 0219 ETHYL-4-(1-(PHENYLIMINO)-PROPYL)-3,5-DIOXOCYCLOHEXANECARBOXYLATE NA 0

220ETHYL-4-(1-MORPHOLINOIMINOPROPYL)-3,5-DIOXOCYCLOHEXANECARBOXYLATE NA 0

221 ETHYLENE GLYCOL 107-21-1 0222 2-ETHYLHEXYL MYRISTATE 29806-75-5 0223 ETOXAZOLE 153233-91-1 0224 FD&C BLUE NO. 1 3844-45-9 0225 FD&C RED NO. 40 25956-17-6 0226 FD&C YELLOW NO. 5 1934-21-0 0227 FENHEXAMID 126833-17-8 0228 FLAZASULFURON 104040-78-0 0229 FLUCHLORALIN 33245-39-5 0230 FLUCYTHRINATE 70124-77-5 0231 FORMAMIDE 75-12-7 0232 FOSAMINE AMMONIUM 25954-13-6 0233 HEXAHYDROHEXAMETHYL CYCLOPENTABENZOPYRAN 1222-05-5 0234 GLYCERIN 56-81-5 0235 MONOOLEIN 25496-72-4 0236 MONOSTEARIN 31566-31-1 0237 ETHYLENE GLYCOL DISTEARATE 627-83-8 0238 GUANINE 73-40-5 0

8

239 N, N-BIS(2-HYDROXYETHYL)-2-AMINO-5-NITROPHENOL 52551-67-4 0240 IMAZAQUIN 81335-37-7 0241 INDOMETHACIN 53-86-1 0242 JODFENPHOS 18181-70-9 0243 ISODECYL ISONONANOATE NA 0244 BENZOIC ACID, 2-HYDROXY-, ISODECYL ESTER 85252-25-1 0245 ISONONYL ISONONANOATE 42131-25-9 0246 HEXANOIC ACID, 3,5,5-TRIMETHYL-, 3,5,5-TRIMETHYLHEXYL ESTER 59219-71-5 0247 ISOPROPYL ISOSTEARATE 31478-84-9 0248 ISOPROPYL PALMITATE 142-91-6 0249 ISOPROPYLPARABEN 4191-73-5 0250 ISOPROPYL STEARATE 112-10-7 0251 DOCOSANOIC ACID, ISOOCTADECYL ESTER (9CI) 125804-16-2 0252 ISOSTEARYL NEOPENTANOATE 58958-60-4 0253 KETOROLAC 74103-06-3 0254 KETOTIFEN FUMARATE 34580-14-8 0255 LEVOBETAXOLOL 93221-48-8 0256 LEVOFLOXACIN 100986-85-4 0257 LOTEPREDNOL ETABONATE 82034-46-6 0258 MELAMINE 108-78-1 0259 2-HEPTANONE 110-43-0 0260 4-METHYL-2-PENTANONE 108-10-1 0261 METHYL SALICYLATE 119-36-8 0262 PROPANOIC ACID, 2,2-DIMETHYL-, METHYL ESTER 598-98-1 0263 METHYL-3-(4',6'-DIMETHOXY-2'-PYRIMIDINYL)PYRIDINE-2-CARBOXYLATE NA 0264 METHYLCYCLOPENTANE 96-37-7 0265 MOXIFLOXACIN 354812-41-2 0266 MYRISTYL ALCOHOL 112-72-1 0267 MYRISTYL STEARATE 17661-50-6 0268 N,N-DIMETHYLFORMAMIDE 68-12-2 0269 NAPHAZOLINE 835-31-4 0

9

270 NEOMYCIN 1404-04-2 0271 OFLOXACIN 82419-36-1 0272 OLEOYL DIETHANOLAMIDE 93-83-4 0273 OLEYL ALCOHOL 143-28-2 0274 ORYZALIN 19044-88-3 0275 PALMITIC ACID 57-10-3 0276 4-AMINODIPHENYL ETHER 139-59-3 0277 PEG-5 ISONONANOATE NA 0278 PEGAPTANIB 222716-86-1 0279 PEMIROLAST 69372-19-6 0280 POLYSORBATE 20 9005-64-5 0281 PROPAZINE 139-40-2 0282 PROPYL CARBAMATE 627-12-3 0283 PROTHIOCONAZOLE 178928-70-6 0284 PYRAZON 1698-60-8 0285 QUERCITRIN 522-12-3 0286 SORBITAN MONOISOSTEARATE 54392-26-6 0287 SPIRODICLOFEN 148477-71-8 0288 STEARYL HEPTANOATE 66009-41-4 0289 STRYCHNINE 57-24-9 0290 STYRENE 100-42-5 0291 SULPROFOS 35400-43-2 0292 TAFLUPROST 209860-87-7 0293 TETRAMETHRIN 7696-12-0 0294 ALPHA-TOCOPHEROL 59-02-9 0295 ALPHA-TOCOPHERYL ACETATE, D- 58-95-7 0296 TOCOPHERYL NICOTINATE 51898-34-1 0297 TOLUENE 108-88-3 0298 TRAVOPROST 157283-68-6 0299 TRIACETIN 102-76-1 0300 TRICLOCARBAN 101-20-2 0

10

301 TRIDECYL 2-HYDROXYBENZOIC ACID 19666-16-1 0302 TRIFLURIDINE 70-00-8 0303 TRIISOSTEARYL CITRATE 113431-54-2 0304 TRIMETHOPRIM 738-70-5 0305 TRIOCTYL TRIMELLITATE 89-04-3 0306 TRIOCTYLDODECYL CITRATE 126121-35-5 0307 TRITICONAZOLE 131983-72-7 0308 VALGANCICLOVIR HYDROCHLORIDE 175865-59-5 0309 VERTEPORFIN 129497-78-5 0310 XYLENE 1330-20-7 0311 ZAFIRLUKAST 107753-78-6 0312 2-ETHYLHEXYL ISONONANOATE 71566-49-9 0313 ACETYL TRIBUTYL CITRATE 77-90-7 0314 ASCORBYL DIPALMITATE, L- 28474-90-0 0315 BEHENYL ALCOHOL 661-19-8 0316 2,2'-DIHYDROXY-4,4'-DIMETHOXYBENZOPHENONE 131-54-4 0317 BUTYL MYRISTATE 110-36-1 0318 ISONONANOIC ACID, HEXADECYL ESTER 84878-33-1 0319 CETEARYL NONANOATE NA 0320 CETYL PALMITATE 540-10-3 0321 CHOLESTEROL 57-88-5 0322 DECYL OLEATE 3687-46-5 0323 DIISOPROPYL ADIPATE 6938-94-9 0324 DIMETHYL PHTHALATE 131-11-3 0325 DIPROPYLENE GLYCOL 25265-71-8 0326 1,2-PROPANEDIOL, 3-[(2-ETHYLHEXYL)OXY]- 70445-33-9 0327 GALACTURONIC ACID 14982-50-4 0328 RICINOLEIN 141-08-2 0329 ETHYLENE GLYCOL MONORICINOLEATE 106-17-2 0330 HEXYLENE GLYCOL 107-41-5 0331 TETRADECANOIC ACID, 2-METHYLPROPYL ESTER 25263-97-2 0

11

332 ISOCETYL STEARATE 25339-09-7 0333 ISODECYL OLEATE 59231-34-4 0334 ISOPROPYL MYRISTATE 110-27-0 0335 ISOPROPYL (R)-12-HYDROXYOLEATE 71685-99-9 0336 ISOSTEARYL ALCOHOL 27458-93-1 0

337POLY(OXY-1,2-ETHANEDIYL), ?-DODECYL-?-HYDROXY-, 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE 161756-30-5 0

338 METHYL MYRISTATE 124-10-7 0339 METHYL RICINOLEATE 141-24-2 0340 MYRISTIC ACID 544-63-8 0341 OCTYL PALMITATE 16958-85-3 0342 2-ETHYLHEXYL STEARATE 22047-49-0 0343 9-OCTADECENOIC ACID, 12-HYDROXY-, 2-OCTYLDODECYL ESTER 79490-62-3 0344 OLEIC ACID 112-80-1 0345 PANTHENOL, DL- 16485-10-2 0346 POLYGALACTURONIC ACID 9046-38-2 0347 RICINOLEIC ACID 141-22-0 0348 SORBITAN MONOOLEATE 1338-43-8 0349 SORBITAN TRISTEARATE 26658-19-5 0350 STEARYL ALCOHOL 112-92-5 0351 TOCOPHERSOLAN 9002-96-4 0352 1,1-DIMETHYLHYDRAZINE 57-14-7 1353 2,4-DICHLOROPHENOL 120-83-2 1354 2-CHLORO-1-NITROBENZENE 88-73-3 1355 2-CHLOROPHENOL 95-57-8 1356 2-METHYLPHENOL 95-48-7 1357 3-METHYLPHENOL 108-39-4 1358 4-CHLOROPHENOL 106-48-9 1359 4-METHYLPHENOL 106-44-5 1360 ACETALDEHYDE 75-07-0 1361 ACETIC ACID 64-19-7 1

12

362 BENZOYL CHLORIDE 98-88-4 1363 BENZYL BROMIDE 100-39-0 1364 BUTYRIC ACID 107-92-6 1365 CAPTAFOL 2425-06-1 1366 CARBON DISULFIDE 75-15-0 1367 CATECHOL 120-80-9 1368 CHLORINE 7782-50-5 1369 CHLOROSULFURIC ACID 7790-94-5 1370 CROTONALDEHYDE 4170-30-3 1371 CYANAMIDE 420-04-2 1372 CYANOGEN CHLORIDE 506-77-4 1373 DIETHYL SULFATE 64-67-5 1374 DIETHYLAMINE 109-89-7 1375 DINITROGEN TETRAOXIDE 10544-72-6 1376 ETHYL DICHLOROPHOSPHATE 1498-51-7 1377 ETHYLENIMINE 151-56-4 1378 FLUOSULFONIC ACID 7789-21-1 1379 FORMALDEHYDE 50-00-0 1380 FORMIC ACID 64-18-6 1381 FURFURYL ALCOHOL 98-00-0 1382 HEXAMETHYLENIMINE 111-49-9 1383 HYDROGEN CYANIDE 74-90-8 1384 HYDROXYLAMINE 7803-49-8 1385 ISOPHORONE 78-59-1 1386 METHYL BROMIDE 74-83-9 1387 NAPTALAM 132-66-1 1388 PHOSPHOROUS BROMIDE 7789-60-8 1389 PHOSPHORUS OXYBROMIDE 7789-59-5 1390 PHOSPHORUS OXYCHLORIDE 10025-87-3 1391 PHOSPHORUS PENTAFLUORIDE 7647-19-0 1392 PROPIONIC ACID 79-09-4 1

13

393 SULFURIC ACID 7664-93-9 1394 TCA 76-03-9 1395 TETRAHYDROPHTHALIC ANHYDRIDE 85-43-8 1396 1-(2-AMINOETHYL)PIPERAZINE 140-31-8 1397 1,2-PROPANEDIAMINE 78-90-0 1398 1-EPOXYETHYL-3,4-EPOXYCYCLOHEXANE 106-87-6 1399 2-(2-AMINOETHOXY)ETHANOL 929-06-6 1400 2-(DIETHYLAMINO)ETHANOL 100-37-8 1401 2,4,6-TRICHLOROPHENOL 88-06-2 1402 2-AMINOETHANOL 141-43-5 1403 2-BUTANAMINE 13952-84-6 1404 2-CHLOROPROPIONIC ACID 598-78-7 1405 3,3,5-TRIMETHYLCYCLOHEXYLAMINE 15901-42-5 1406 3,4,5,6-TETRAHYDROPHTHALIC ANHYDRIDE 2426-02-0 1407 4-METHOXYBENZYLAMINE 2393-23-9 1408 ACETIC ANHYDRIDE 108-24-7 1409 ACETYL BROMIDE 506-96-7 1410 ACETYL BROMIDE, BROMO- 598-21-0 1411 ACETYL IODIDE 507-02-8 1412 ACRYLIC ACID 79-10-7 1413 AMMONIA 7664-41-7 1414 AMMONIUM BIFLUORIDE 1341-49-7 1415 AMMONIUM HYDROXIDE 1336-21-6 1416 BENZENESULFONYL CHLORIDE 98-09-9 1417 BENZOTRICHLORIDE 98-07-7 1418 BIS(2-ETHYLHEXYL) HYDROGEN PHOSPHATE 298-07-7 1419 BIS(3-AMINOPROPYL)AMINE 56-18-8 1420 BROMINE 7726-95-6 1421 BROMOACETIC ACID 79-08-3 1422 BUTYL PHOSPHORIC ACID 1623-15-0 1423 BUTYRIC ANHYDRIDE 106-31-0 1

14

424 CARBOBENZOXY CHLORIDE 501-53-1 1425 CHLORAL HYDRATE 302-17-0 1426 CHLOROSULFURIC ACID 7790-94-5 1427 CIS-1,2,3,6-TETRAHYDROPHTHALIC ANHYDRIDES 935-79-5 1428 COMPOUND K 57-74-9 1429 CROTONIC ACID 3724-65-0 1430 CYANURIC CHLORIDE 108-77-0 1431 CYCLOHEXYLAMINE 108-91-8 1432 DIBUTYLAMINE 111-92-2 1433 DICHLOROACETIC ACID 79-43-6 1434 DICHLOROACETYL CHLORIDE 79-36-7 1435 DICYCLOHEXYLAMINE 101-83-7 1436 DIETHYLENETRIAMINE 111-40-0 1437 DIFLUOROPHOSPHORIC ACID, ANHYDROUS 13779-41-4 1438 DIMETHYL SULFATE 77-78-1 1439 DIMETHYLAMINOETHANOL 108-01-0 1440 DIMETHYLCARBAMOYL CHLORIDE 79-44-7 1441 DIPHENYLMETHYL BROMIDE 776-74-9 1442 DIPHOSPHORUS PENTOXIDE 1314-56-3 1443 ETHYL CHLOROTHIOFORMATE 2941-64-2 1444 ETHYLENEDIAMINE 107-15-3 1445 FLUOROACETIC ACID 144-49-0 1446 FUMARYL CHLORIDE 627-63-4 1447 GLYCOLIC ACID 79-14-1 1448 HEXAMETHYLENEDIAMINE 124-09-4 1449 HEXANOIC ACID 142-62-1 1450 HEXYL ALCOHOL 111-27-3 1451 HYDRAZINE 302-01-2 1452 HYDROFLUORIC ACID 7664-39-3 1453 HYDROGEN PEROXIDE 7722-84-1 1454 HYDROXYBENZENESULFONIC ACID 1333-39-7 1

15

455 HYDROXYLAMINE SULFATE 10039-54-0 1456 IODINE MONOCHLORIDE 7790-99-0 1457 ISOBUTYL ALCOHOL 78-83-1 1458 ISOPHORONE DIAMINE 2855-13-2 1459 ISOPROPYL ACID PHOSPHATE 1623-24-1 1460 ISOPROPYLPHENOL, P- 99-89-8 1461 MALEIC ANHYDRIDE 108-31-6 1462 MCPA 94-74-6 1463 META-ANISOYL CHLORIDE 1711-05-3 1464 METHACRYLIC ACID 79-41-4 1465 METHYLHYDRAZINE 60-34-4 1466 MORPHOLINE 110-91-8 1467 N,N-DIETHYLETHYLENEDIAMINE 100-36-7 1468 N,N-DIMETHYLBENZYLAMINE 103-83-3 1469 N,N-DIMETHYLCYCLOHEXYLAMINE 98-94-2 1470 N-BUTYL ALCOHOL 71-36-3 1471 NITRIC ACID 7697-37-2 1472 O,O-DIETHYL PHOSPHOROCHLORIDOTHIOATE 2524-04-1 1473 O-ANISOYL CHLORIDE 21615-34-9 1474 P-ANISOYL CHLORIDE 100-07-2 1475 PENTACHLOROPHOSPHORANE 10026-13-8 1476 PHENOL 108-95-2 1477 PHENYL PHOSPHORUS THIODICHLORIDE 3497-00-5 1478 PHENYLACETYL CHLORIDE 103-80-0 1479 PHOSPHONOUS DICHLORIDE, PHENYL- 644-97-3 1480 PHOSPHORIC ACID 7664-38-2 1481 PHOSPHORIC ACID, DIBUTYL ESTER 107-66-4 1482 PHOSPHOROFLUORIDIC ACID 13537-32-1 1483 PHOSPHORUS PENTABROMIDE 7789-69-7 1484 PIPERAZINE 110-85-0 1485 PIPERIDINE 110-89-4 1

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486 PROPIONIC ANHYDRIDE 123-62-6 1487 SULFAMIC ACID 5329-14-6 1488 SULFUR MONOCHLORIDE 10025-67-9 1489 SULFUROUS ACID 7782-99-2 1490 SULFURYL CHLORIDE 7791-25-5 1491 SULFURYL CHLORIDE 7791-25-5 1492 TERT-BUTYL HYDROPEROXIDE 75-91-2 1493 TETRAETHYLENEPENTAMINE 112-57-2 1494 TETRAMETHYLAMMONIUM HYDROXIDE 75-59-2 1495 THIOGLYCOLIC ACID 68-11-1 1496 THIONYL CHLORIDE 7719-09-7 1497 THIOPHOSPHORYL CHLORIDE 3982-91-0 1498 TRICHLOROACETYL CHLORIDE 76-02-8 1499 TRIETHANOLAMINE 102-71-6 1500 TRIETHYLENETETRAMINE 112-24-3 1501 TRIFLUOROACETIC ACID 76-05-1 1502 TRIMETHYL-1,6-HEXANEDIAMINE 25620-58-0 1503 VALERYL CHLORIDE 638-29-9 1504 VINYL CHLORIDE 75-01-4 1

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Appendix-Table-2. Descriptors in descending order of their relative sensitivity by TLA/IG/GA sensitivity analyses and used in the development of ANN QSAR-21

ModelNo.

Descriptors in descending order with respect to their relative sensitivity

1 Wiener; FUnion; M_POL; T_Grav3; EEM_AFpl; IHB; Carbonyl_C=O; F_NLP; Pi_MinQ; ArNitrog_=N-; SaaCH; MlogP; NPA_AQon2 Pi_MinQ; Wiener; T_Grav3; Carbonyl_C=O; SdsssP; T_Dipole; M_POL; PHB; EEM_XFpl; Pi_Q1; IHB; EEM_AFpl3 Wiener; Pi_Q1; T_Grav3; EEM_AFpl; NPA_Q5; MaxQ; Carbonyl_C=O; Pi_MinQ4 Wiener; FUnion; F_NLP; Pi_MaxFMi; EEM_AFpl; AlCbxyl_-COOH; NPA_Q5; QAvgNeg5 Pi_MaxFMi; M_POL; Pi_MinQ; Pi_Q1; Pi_AFMic; Pi_FMi4; NPA_Q5; Pi_FPl5; F_NLP; T_Dipole; ArNitrog_=N-; MlogP; EEM_AFpl; Wiener; M_HB;

N_Phsphr; EEM_XFon6 Wiener; Carbonyl_C=O; T_Grav3; M_POL; Pi_Q1; H_AlAcid; NPA_Q57 FUnion; Wiener; Pi_MinQ; EEM_AFpl; Carbonyl_C=O; F_NLP; Pi_Q18 M_POL; EEM_XFc; F_SgleB; NPA_MinQ; FZwitter; EEM_XFpl; Sulfide_-S-; EEM_XFon; FUnion; Pi_MinQ)9 H_Phenol; Carbonyl_C=O; EEM_XFpl; M_POL; Pi_MinQ; FUnion; AlHdrxl_-OH; H_HCarb; EEM_XFc; H_AlAlco; EEM_NFc; S+logD; HBDch

10 EEM_XFpl; NPA_MinQ; Pi_MaxFPl; M_POL; Carbonyl_C=O; AlHdrxl_OH; EEM_XFc; H_Phenol; N_CYPSites; FUnion; Pi_MinQ; EEM_MaxF; Sulfide_-S-; SsOH; HBDch

11 Carbonyl_C=O; FUnion; M_POL; EEM_XFc; T_Rada; NPA_MinQ; H_Phenol; FZwitter; F_NLP; EEM_XFpl; H_AlAlco; AlHdrxl_-OH12 M_POL; EEM_XFpl; NPA_MinQ; N_CYPSites; H_Phenol; F_SgleB; EEM_XFc; Carbonyl_C=O; Pi_MinQ; S+logD; SsOH; F_NLP; H_AlAlco13 EEM_XFc; EEM_XFpl; M_POL; Carbonyl_C=O; NPA_MinQ; H_AlAlco; F_SgleB; S+logD; ArHdrxl_-OH; SsOH; FUnion

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14 FUnion; EEM_XFc; FZwitter; EEM_XFpl; H_HCarb; S+logD; H_AlAlco; M_POL; Pi_MinQ; HBDoch; NPA_MinQ; Carbonyl_C=O; F_NLP; M_ALK; F_SgleB; EEM_XFh

15 EEM_XFc; Pi_MaxFPl; EEM_XFon; FUnion; Pi_FPl1; ABSQ16 EEM_XFon; Pi_MaxFPl; EEM_XFc; T_Grav3; FUnion; Pi_AFPlc; HBDch; MlogP17 FUnion; Pi_MaxFPl; N_CYPSites; T_Grav3; F_SgleB; HBDch18 EEM_XFc; Pi_MaxFPl; EqualEta; FUnion; EEM_NFpl; NPA_MinQ19 Pi_MinQ; FUnion; HBDch; N_CYPSites; EEM_NFon; Carbonyl_C=O; M_POL; S+Vd20 FUnion; Pi_MaxFPl; T_Grav3; N_Halogen; EEM_XFpl; F_DbleB; PriAmine_-NH221 EEM_XFc; FUnion; Pi_MaxFPl; T_Grav3; EEM_XFon; HBDch

Appendix-Table-3. Brief explanation of selected descriptors by TLA/IG/GA analyses and used in the development of various ANN QSAR-21 models (1-21)

Inputs (Descriptors)

Brief explanation of the descriptors

Wiener Classical Wiener index of the hydrogen-suppressed molecular graphFUnion Cumulative Contribution of All Species with Zero Formal Charge to Fraction Ionized at Specified pH (default 7.4)M_POL Number of aromatic polar substituents (aromatic substituents excluding Ar-CX2- and Ar-CX=C<, where X: is C or HT_Grav3 Topological equivalent of Grav3_3DEEM_AFpl Sum of absolute values of sigma Fukui indices on polar atomsIHB Number of Intra-molecular Hydrogen BondsCarbonyl_C=O Number of carbonyl (ketone or aldehyde) groups

F_NLPPopulation Average Across All Ionized Species of the Number of Lone Electron Pairs on N,O,S,P, Divided by the Number of Atoms

Pi_MinQ Minimum Hückel pi atomic chargeArNitrog_=N- Number of aromatic nitrogensSaaCH Atom-type E-state index for aCHa groupsMlogP Octanol-water partition coefficient , log P (Moriguchi)

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NPA_AQon Sum of absolute values of estimated NPA partial atomic charges only on O and N atomsSdsssP Atom-type E-state index for ->P= groupsT_Dipole Topological equivalent of Dipole_3D

PHBProximity Effects of HB Donors and HB Acceptors. Similar to IHB, but counts all possible donor-acceptor pairs within the IHB range.

EEM_XFpl Maximum sigma Fukui index on polar atomsPi_Q1 First component of the autocorrelation vector of Hückel pi atomic chargesPi_MaxFMi Maximum pi Fukui(-) indexAlCbxyl_-COOH Number of Aliphatic Carboxyl groupsNPA_Q5 Fifth component of the autocorrelation vector of estimated NPA partial atomic charges

QAvgNegAbsolute Value of the Population Average Across All Ionized Species of the Net Formal Negative Charge Calculated at Specified pH (default 7.4)

Pi_AFMic Sum of absolute values of pi Fukui(-) indices on CPi_FMi4 Fourth component of the autocorrelation vector of pi Fukui(-) indicesPi_FPl5 Fifth component of the autocorrelation vector of pi Fukui(+) indices

M_HBNumber of intramolecular hydrogen bonds as ortho –OH and –C(=O)-R, or –OH and –NH2, or –NH2 and –COOH, or 8-OH/NH2 in quinolines, etc.

N_Phsphr Number of phosphorus atomsEEM_XFon Minimum sigma Fukui index on N and OH_AlAcid Compounds with one or more carboxyl groups attached to aliphatic carbons

(Exceptopns: Amino acids and amides)EEM_XFc Maximum sigma Fukui index on CF_SgleB Single bonds as fraction of total bondsNPA_MinQ Minimal Estimated NPA Partial Atomic ChargeFZwitter Portion of FUnion Contributed by Zwitterionic Species (does not depend on pH)Sulfide_-S- Number of Sulfide groupsH_Phenol Compounds with at least one OH attached to an aromatic carbonAlHdrxl_-OH Number of aliphatic hydroxyl groupsH_HCarb Aliphatic compounds with only C and HH_AlAlco Compounds with exactly one OH group attached to an aliphatic hydrocarbonEEM_NFc Minimum sigma Fukui index on CS+logD Octanol-water distribution coefficient, log D (calculated from pKa and S+logP)HBDch Sum of Estimated NPA Partial Atomic Charges on HB Donor HydrogensT_Rada Topological equivalent of Rada__3DN_CYPSites Number of atoms/bonds that can potentially be oxidized by CYP P450 (includes epoxidation)SsOH Atom-type E-state index for -OH groupsArHdrxl_-OH Number of aromatic hydroxyl groupsHBDoch Sum of Estimated NPA Partial Atomic Charges on Oxygen-

based HB Donor Hydrogens

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M_ALK Indicator variable for alkane, alkene, cycloalkane, or cycloalkene (hydrocarbons with 0 or 1 double bond)EEM_XFh Maximum sigma Fukui index on HPi_MaxFPl Maximum pi Fukui(+) indexPi_FPl1 First component of the autocorrelation vector of pi Fukui(+) indicesABSQ Sum of Absolute Values of PEOE Partial Atomic ChargesPi_AFPlc Sum of absolute values of pi Fukui(+) indices on CEqualEta Equalized molecular hardnessEEM_NFpl Maximum sigma Fukui index on polar atomsEEM_NFon Minimum sigma Fukui index on N and OS+Vd Pharmacokinetic volume of distribution in human (Simulations Plus)N_Halogen Number of halogen atomsF_DbleB Double bonds as fraction of total bondsPriAmine_-NH2 Number of primary aminesMaxQ Maximal PEOE Partial Atomic ChargeEEM_MaxF Maximum sigma Fukui index

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