Supplementary Material

Nonlinear QSAR modeling for predicting cytotoxicity of ionic liquids in leukemia rat cell line: An aid to green chemicals designing

Shikha Gupta1, Nikita Basant2, Kunwar P. Singh*1

1Environmental Chemistry Division,

CSIR-Indian Institute of Toxicology Research,

Post Box 80, Mahatma Gandhi Marg, Lucknow-226 001, India

2KanbanSystems Pvt. Ltd., Laxmi Nagar, Delhi- 110092, India

Table S1: Four category (class -1 very highly toxic; class-2 highly toxic; class-3 moderately toxic; class-4 low toxic) classification QSAR modeling results with descriptor values

Ionic liquid name / XLogP / TPSA / Polariz / Dipole / NAtoms / Span / Actual Class / CCN-QSAR / PNN-QSAR / Data subsets
3-methyl-1-tetradecylimidazolium chloride / 6.14 / 8.81 / 35.70 / 33.82 / 55 / 12.10 / 1 / 1 / 1 / Training set
Tributyltetradecylphosphonium alkylbenzenesulfonate / 11.06 / 0.00 / 50.80 / 20.58 / 83 / 14.35 / 1 / 1 / 1 / Training set
1-hexadecyl-3-methylimidazolium chloride / 7.03 / 8.81 / 39.37 / 39.57 / 61 / 13.39 / 1 / 1 / 1 / Test set
1-octylquinolinium bromide / 5.45 / 3.88 / 32.12 / 13.75 / 42 / 8.83 / 1 / 1 / 2 / Training set
Trihexyltetradecylphosphonium alkylbenzenesulfonate / 13.74 / 0.00 / 61.81 / 14.99 / 101 / 15.51 / 1 / 2 / 2 / Training set
Trihexyltetradecylphosphonium trifluorotris(pentafluoroethyl)phosphate / 13.74 / 0.00 / 61.81 / 14.99 / 101 / 15.51 / 2 / 2 / 2 / Training set
3-methyl-1-octadecylimidazolium chloride / 7.92 / 8.81 / 43.04 / 45.36 / 67 / 14.68 / 2 / 2 / 2 / Training set
Benzyltetradecyldimethylammonium chloride / 7.12 / 0.00 / 43.15 / 22.39 / 66 / 13.67 / 2 / 2 / 2 / Training set
1-octylquinolinium tetrafluoroborate / 5.45 / 3.88 / 32.12 / 13.75 / 42 / 8.83 / 2 / 1 / 2 / Training set
Trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)amide / 13.74 / 0.00 / 61.81 / 14.99 / 101 / 15.51 / 2 / 2 / 2 / Test set
Benzyldodecyldimethylammonium chloride / 7.30 / 0.00 / 39.48 / 16.98 / 60 / 12.30 / 2 / 2 / 2 / Training set
Benzylhexadecyldimethylammonium chloride / 8.01 / 0.00 / 46.82 / 27.90 / 72 / 15.02 / 2 / 2 / 2 / Training set
Trihexyltetradecylphosphonium tetrafluoroborate / 13.74 / 0.00 / 61.81 / 14.99 / 101 / 15.51 / 2 / 2 / 2 / Training set
1-decyl-3-ethylimidazolium bromide / 5.47 / 8.81 / 30.19 / 20.31 / 46 / 9.94 / 2 / 2 / 2 / Training set
Benzyldecyldimethylammonium chloride / 6.19 / 0.00 / 35.81 / 11.69 / 54 / 10.90 / 2 / 2 / 2 / Training set
1-decyl-3-methylimidazolium tetrafluoroborate / 5.21 / 8.81 / 28.36 / 22.52 / 43 / 9.47 / 2 / 2 / 2 / Training set
4-(dimethylamino)-1-hexylpyridinium chloride / 3.21 / 7.12 / 26.33 / 7.03 / 38 / 7.86 / 2 / 2 / 2 / Training set
4-(dimethylamino)-1-hexylpyridinium bis(trifluoromethylsulfonyl)amide / 3.21 / 7.12 / 26.33 / 7.03 / 38 / 7.86 / 2 / 2 / 2 / Training set
1-ethyl-3-methylimidazolium bis[1,2-benzenediolato(2-)-O1,O2]borate / 3.82 / 36.92 / 22.93 / 3.55 / 25 / 5.48 / 2 / 2 / 2 / Test set
1-hexyl-3-methylimidazolium trifluorotris(heptafluoropropyl)phosphate / 8.98 / 0.00 / 18.19 / 8.34 / 34 / 5.34 / 2 / 2 / 2 / Training set
1-hexylquinolinium tetrafluoroborate / 4.35 / 3.88 / 28.45 / 9.40 / 36 / 7.32 / 2 / 2 / 2 / Training set
Lithium bis[1,2-benzenediolato(2-)-O1,O2]borate / 3.82 / 36.92 / 22.93 / 3.55 / 25 / 5.48 / 2 / 2 / 2 / Training set
Tetraethylammonium bis[1,2-benzenediolato(2-)-O1,O2]borate / 1.54 / 0.00 / 16.98 / 1.23 x10-5 / 29 / 3.39 / 2 / 2 / 3 / Training set
1,1-dihexylpyrrolidinium tetrafluoroborate / 5.17 / 0.00 / 30.88 / 8.97 / 51 / 7.18 / 2 / 2 / 2 / Training set
1-octylpyridinium chloride / 4.09 / 3.88 / 24.85 / 16.32 / 36 / 8.00 / 2 / 2 / 2 / Training set
Tetrabutylphosphonium bis[1,2-benzenediolato(2-)-O1,O2]borate / 7.02 / 0.00 / 32.45 / 4.09 x10-5 / 53 / 6.18 / 2 / 2 / 2 / Training set
1-decyl-3-methylimidazolium chloride / 5.21 / 8.81 / 28.36 / 22.52 / 43 / 9.47 / 2 / 2 / 2 / Test set
3-methyl-1-nonylimidazolium chloride / 4.65 / 8.81 / 26.52 / 19.78 / 40 / 8.78 / 2 / 2 / 2 / Test set
1-octyl-4-methylpyridinium tetrafluoroborate / 4.53 / 3.88 / 26.69 / 14.32 / 39 / 8.45 / 2 / 2 / 2 / Training set
1-decyl-3-methylimidazolium hexafluorophosphate / 5.21 / 8.81 / 28.36 / 22.52 / 43 / 9.47 / 2 / 2 / 2 / Test set
1-hexyl-3-methylimidazolium trifluorotris(pentafluoroethyl)phosphate / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 2 / 3 / 3 / Training set
3-methyl-1-octylimidazolium tetrafluoroborate / 4.10 / 8.81 / 24.69 / 17.03 / 37 / 8.14 / 2 / 2 / 2 / Test set
Tetrabutylammonium bis[1,2-benzenediolato(2-)-O1,O2]borate / 5.11 / 0.00 / 31.66 / 1.36 x10-5 / 53 / 5.87 / 2 / 2 / 2 / Training set
1-octyl-4-methylpyridinium chloride / 4.53 / 3.88 / 26.69 / 14.32 / 39 / 8.45 / 2 / 2 / 2 / Training set
3-methyl-1-octylimidazolium bis(trifluoromethylsulfonyl)amide / 4.10 / 8.81 / 24.69 / 17.03 / 37 / 8.14 / 2 / 2 / 2 / Test set
3-methyl-1-nonylimidazolium tetrafluoroborate / 4.65 / 8.81 / 26.52 / 19.78 / 40 / 8.78 / 2 / 2 / 2 / Training set
Tetrabutylphosphonium bromide / 7.02 / 0.00 / 32.45 / 4.09 x10-5 / 53 / 6.18 / 2 / 2 / 2 / Training set
4-(dimethylamino)-1-butylpyridinium bis(trifluoromethylsulfonyl)amide / 2.11 / 7.12 / 22.66 / 2.51 / 32 / 6.41 / 2 / 2 / 3 / Training set
1-butyl-3-methylimidazolium trifluorotris(pentafluoroethyl)phosphate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 2 / 3 / 3 / Training set
1-methyl-1-octylpyrrolidinium tetrafluoroborate / 3.85 / 0.00 / 25.38 / 13.93 / 42 / 7.98 / 2 / 2 / 2 / Training set
3-methyl-1-nonylimidazolium hexafluorophosphate / 4.65 / 8.81 / 26.52 / 19.78 / 40 / 8.78 / 2 / 2 / 2 / Test set
3-hexyl-1,2-dimethylimidazolium tetrafluoroborate / 3.22 / 8.81 / 22.85 / 10.77 / 34 / 6.91 / 2 / 2 / 3 / Training set
4-(dimethylamino)-1-butylpyridinium chloride / 2.11 / 7.12 / 22.66 / 2.51 / 32 / 6.41 / 2 / 2 / 3 / Training set
3-methyl-1-octylimidazolium hexafluorophosphate / 4.10 / 8.81 / 24.69 / 17.03 / 37 / 8.14 / 2 / 2 / 2 / Training set
3-methyl-1-octylimidazolium chloride / 4.10 / 8.81 / 24.69 / 17.03 / 37 / 8.14 / 3 / 2 / 2 / Training set
1-hexyl-3-ethylimidazolium bromide / 3.26 / 8.81 / 22.85 / 9.60 / 34 / 7.21 / 3 / 3 / 3 / Training set
1-butylquinolinium tetrafluoroborate / 3.24 / 3.88 / 24.78 / 5.94 / 30 / 5.76 / 3 / 3 / 3 / Test set
1-hexyl-4-methylpyridinium tetrafluoroborate / 3.43 / 3.88 / 23.02 / 9.02 / 33 / 7.08 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium bis(trifluoromethyl)amide / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Test set
1-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 3 / 3 / 3 / Training set
Tetrabutylammonium bromide / 5.11 / 0.00 / 31.66 / 1.36 x10-5 / 53 / 5.87 / 3 / 2 / 2 / Training set
1-butyl-3-methylimidazolium hexafluoroantimonate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-hexyl-3-ethylimidazolium tetrafluoroborate / 3.26 / 8.81 / 22.85 / 9.60 / 34 / 7.21 / 3 / 3 / 3 / Training set
1-hexyl-3-methylimidazolium 1,2-benzisothiazolonium 1,1-dioxide / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 3 / 3 / 3 / Training set
1-heptyl-3-methylimidazolium hexafluorophosphate / 3.55 / 8.81 / 22.85 / 14.36 / 34 / 7.43 / 3 / 3 / 3 / Training set
Sodium hexafluoroantimonate / 2.24 / 0.00 / 2.84 / 3.44 x10-10 / 7 / 1.99 / 3 / 3 / 3 / Test set
1-butylquinolinium bromide / 3.24 / 3.88 / 24.78 / 5.94 / 30 / 5.76 / 3 / 3 / 3 / Training set
Lithium bis[2-hydroxybenzoato(2-)-O1,O2]borate / 3.90 / 71.06 / 26.77 / 1.54 / 29 / 5.76 / 3 / 3 / 3 / Training set
1-(8-hydroxyoctyl)-3-methylimidazolium bromide / 2.33 / 29.04 / 25.32 / 20.77 / 38 / 8.58 / 3 / 3 / 3 / Training set
1-butyl-1-methylpyrrolidinium trifluorotris(pentafluoroethyl)phosphate / 1.64 / 0.00 / 18.04 / 4.03 / 30 / 5.10 / 3 / 4 / 3 / Training set
1-butyl-3-methylimidazolium tetracarbonylcobaltate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-heptyl-3-methylimidazolium chloride / 3.55 / 8.81 / 22.85 / 14.36 / 34 / 7.43 / 3 / 3 / 3 / Training set
1-heptyl-3-methylimidazolium tetrafluoroborate / 3.55 / 8.81 / 22.85 / 14.36 / 34 / 7.43 / 3 / 3 / 3 / Training set
1-methyl-1-octylpyrrolidinium chloride / 3.85 / 0.00 / 25.38 / 13.93 / 42 / 7.98 / 3 / 2 / 2 / Training set
1-methyl-3-[(4-methylphenyl)methyl]imidazolium chloride / 2.73 / 8.81 / 23.34 / 11.01 / 29 / 5.44 / 3 / 3 / 3 / Training set
1-methyl-3-[(4-methylphenyl)methyl]imidazolium hexafluorophosphate / 2.73 / 8.81 / 23.34 / 11.01 / 29 / 5.44 / 3 / 3 / 3 / Training set
1-methyl-3-[(4-methylphenyl)methyl]imidazolium tetrafluoroborate / 2.73 / 8.81 / 23.34 / 11.01 / 29 / 5.44 / 3 / 3 / 3 / Test set
1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
Sodium-1-dodecylsulfate / 4.46 / 66.43 / 27.96 / 33.65 / 42 / 11.10 / 3 / 3 / 3 / Test set
Sodium hexafluorophosphate / 2.24 / 0.00 / 3.31 / 2.84 x10-10 / 7 / 1.67 / 3 / 3 / 3 / Training set
1-ethyl-3-methylimidazolium bis(pentafluoroethyl)phosphinate / 1.00 / 8.81 / 13.68 / 2.64 / 19 / 3.95 / 3 / 4 / 4 / Training set
4-(dimethylamino)-1-ethylpyridinium bis(trifluoromethylsulfonyl)amide / 1.21 / 7.12 / 18.99 / 2.97 / 26 / 4.93 / 3 / 3 / 3 / Training set
1-hexyl-3-methylimidazolium chloride / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 3 / 3 / 3 / Training set
Lithium bis[oxalato(2-)]-borate / 0.10 / 105.20 / 11.29 / 3.60 x10-4 / 13 / 3.42 / 3 / 3 / 3 / Training set
4-(dimethylamino)-1-ethylpyridinium bromide / 1.21 / 7.12 / 18.99 / 2.97 / 26 / 4.93 / 3 / 3 / 3 / Training set
1-butyl-1-methylpyrrolidinium tetrafluoroborate / 1.64 / 0.00 / 18.04 / 4.03 / 30 / 5.10 / 3 / 4 / 3 / Test set
1-hexyl-3-methylimidazolium hexafluorophosphate / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 3 / 3 / 3 / Training set
1-hexyl-1-methylpyrrolidinium chloride / 2.74 / 0.00 / 21.71 / 8.78 / 36 / 6.57 / 3 / 3 / 3 / Training set
1-methyl-3-(2-phenylethyl)imidazolium hexafluorophosphate / 2.45 / 8.81 / 23.34 / 12.96 / 29 / 5.78 / 3 / 3 / 3 / Training set
1-ethyl-3-methylimidazolium bis[oxalato(2-)]-borate / 1.00 / 8.81 / 13.68 / 2.64 / 19 / 3.95 / 3 / 4 / 4 / Test set
1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium trifluoromethanesulfonate / -0.16 / 49.43 / 22.08 / 14.84 / 28 / 4.25 / 3 / 3 / 3 / Training set
1-butyl-4-methylpyridinium tetrafluoroborate / 2.32 / 3.88 / 19.35 / 4.02 / 27 / 5.66 / 3 / 3 / 3 / Training set
1-hexyl-3-methylimidazolium tetrafluoroborate / 3.00 / 8.81 / 21.02 / 11.71 / 31 / 6.78 / 3 / 3 / 3 / Training set
Sodium fluoride / 0.00 / 0.00 / 1.06 / 0.00 / 1 / 0.00 / 3 / 3 / 3 / Training set
1-butyl-4-methylpyridinium hexafluorophosphate / 2.32 / 3.88 / 19.35 / 4.02 / 27 / 5.66 / 3 / 3 / 3 / Training set
1-methyl-3-(phenylmethyl)imidazolium hexafluorophosphate / 2.29 / 8.81 / 21.50 / 9.35 / 26 / 4.86 / 3 / 3 / 3 / Training set
3-methyl-1-pentylimidazolium hexafluorophosphate / 2.44 / 8.81 / 19.18 / 9.18 / 28 / 6.04 / 3 / 3 / 3 / Training set
3-methyl-1-pentylimidazolium tetrafluoroborate / 2.44 / 8.81 / 19.18 / 9.18 / 28 / 6.04 / 3 / 3 / 3 / Training set
1-methyl-3-(2-phenylethyl)imidazolium chloride / 2.45 / 8.81 / 23.34 / 12.96 / 29 / 5.78 / 3 / 3 / 3 / Training set
3-methyl-1-pentylimidazolium chloride / 2.44 / 8.81 / 19.18 / 9.18 / 28 / 6.04 / 3 / 3 / 3 / Test set
1-methyl-3-(phenylmethyl)imidazolium tetrafluoroborate / 2.29 / 8.81 / 21.50 / 9.35 / 26 / 4.86 / 3 / 3 / 3 / Test set
1-methyl-3-(phenylmethyl)imidazolium chloride / 2.29 / 8.81 / 21.50 / 9.35 / 26 / 4.86 / 3 / 3 / 3 / Test set
1,3-diethylimidazolium bromide / 1.26 / 8.81 / 15.51 / 1.31 / 22 / 4.33 / 3 / 3 / 3 / Test set
3-methyl-1-propylimidazolium hexafluorophosphate / 1.34 / 8.81 / 15.51 / 4.48 / 22 / 4.59 / 3 / 3 / 3 / Training set
Potassium bromide / 0.00 / 0.00 / 1.06 / 0.00 / 1 / 0.00 / 3 / 3 / 3 / Test set
1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide / 1.64 / 0.00 / 18.04 / 4.03 / 30 / 5.10 / 3 / 4 / 3 / Training set
1-butyl-3,4-dimethylpyridinium tetrafluoroborate / 2.54 / 3.88 / 21.18 / 3.25 / 30 / 5.90 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium trifluoromethanesulfonate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-(ethoxymethyl)-1-methylpyrrolidinium chloride / 0.70 / 9.23 / 16.84 / 4.23 / 28 / 4.94 / 3 / 3 / 3 / Training set
1-methyl-3H-imidazolium tetrafluoroborate / 0.30 / 19.67 / 10.01 / 2.97 / 13 / 2.72 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium hexafluorophosphate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium tetrafluoroborate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-(ethoxymethyl)pyridinium bis(trifluoromethylsulfonyl)amide / 0.95 / 13.11 / 16.31 / 5.76 / 22 / 5.08 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium dicyanamide / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-butyl-3-methylimidazolium-2-(2-methoxyethoxy)ethyl sulfate / 1.89 / 8.81 / 17.35 / 6.70 / 25 / 5.38 / 3 / 3 / 3 / Training set
1-butylpyridinium tetrafluoroborate / 1.88 / 3.88 / 17.51 / 5.79 / 24 / 5.24 / 3 / 4 / 3 / Training set
1-(2-ethoxyethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)amide / 0.82 / 18.04 / 17.98 / 9.55 / 26 / 5.93 / 3 / 4 / 3 / Training set
1-(2-methoxyethyl)pyridinium bis(trifluoromethylsulfonyl)amide / 0.38 / 13.11 / 16.31 / 6.28 / 22 / 5.09 / 3 / 3 / 3 / Training set
4-(2-hydroxyethyl)-4-methylmorpholinium bis(trifluoromethylsulfonyl)amide / -0.30 / 18.46 / 19.31 / 3.07 / 32 / 5.26 / 3 / 3 / 3 / Test set
1-(ethoxymethyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)amide / 0.95 / 18.04 / 16.15 / 6.58 / 23 / 5.23 / 3 / 3 / 3 / Training set
1-(2-ethoxyethyl)-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)amide / 0.56 / 9.23 / 18.68 / 5.69 / 31 / 4.90 / 3 / 3 / 3 / Training set