Table 6.
Names, CAS no. and corresponding toxicity values of N-nitroso compounds used in this study.
| No. | Name | CAS No. | LD50 mg/kg | Log (LD50)−1 | Predicted log(LD50)−1 |
|---|---|---|---|---|---|
| 1 | Diallylnitrosamine a | 16338-97-9 | 800 (L) b | 3.10 | 3.20 |
| 2 | Dipentylnitrosamine | 13256-06-9 | 1750 (L) | 2.76 | 2.72 |
| 3 | N-Methyl-N,4-dinitrosoaniline | 99-80-9 | 1370 (L) | 2.86 | 3.20 |
| 4 | Nitroso-N-methyl-N-(2-phenyl) ethylamine | 13256-11-6 | 48 (H) b | 4.32 | 4.30 |
| 5 | N-Nitroso(2,2,2-trifluoroethyl)ethylamine a | 82018-90-4 | 960 (L) | 3.02 | 3.20 |
| 6 | Nitrosodibutylamine | 924-16-3 | 1200 (L) b | 2.92 | 3.17 |
| 7 | N-Nitrosodipropylamine | 621-64-7 | 480 (L) b | 3.32 | 3.25 |
| 8 | Nitrosoethylmethylamine | 10595-95-6 | 90 (H) b | 4.05 | 4.34 |
| 9 | 2-Nitrosomethylaminopyridine a | 16219-98-0 | 60 (H) | 4.22 | 4.23 |
| 10 | Nitrosomethylaniline | 614-00-6 | 225 (L) | 3.65 | 4.15 |
| 11 | Diisopropylnitrosamine | 601-77-4 | 850 (L) | 3.07 | 2.68 |
| 12 | N-Nitrosobis(2,2,2-trifluoro ethyl)amine | 625-89-8 | 300 (L) | 3.52 | 3.46 |
| 13 | N-Ethyl-N-tert-butylnitrosamine | 3398-69-4 | 1600 (L) b | 2.80 | 2.71 |
| 14 | N-Nitrosomethylaminoacetonitrile | 3684-97-7 | 45 (H) | 4.35 | 4.25 |
| 15 | N-Butyl-N-(4-hydroxybutyl) nitro samine | 3817-11-6 | 1800 (L) b | 2.74 | 2.34 |
| 16 | N-Nitrosomethylvinylamine | 4549-40-0 | 24 (H) | 4.62 | 4.51 |
| 17 | N-Nitroso-N-methylallylamine | 4549-43-3 | 340 (L) | 3.47 | 3.55 |
| 18 | N-Ethyl-N-butylnitrosamine | 4549-44-4 | 380 (L) b | 3.42 | 3.71 |
| 19 | N-Nitrosodibenzylamine | 5336-53-8 | 900 (L) | 3.05 | 2.92 |
| 20 | N-Nitroso-N-methylcyclohexylamine a | 5432-28-0 | 30 (H) b | 4.52 | 3.92 |
| 21 | Nitrosomethyl-n-butylamine | 7068-83-9 | 130 (H) | 3.89 | 3.99 |
| 22 | N-Ethyl-N-hydroxyethylnitrosamine | 13147-25-6 | 7500 (L) | 2.12 | 2.53 |
| 23 | N-Amyl-N-methylnitrosamine | 13256-07-0 | 120 (H) | 3.92 | 3.85 |
| 24 | Dinitrosodimethylethylenediamine | 13256-12-7 | 125 (H) b | 3.90 | 3.90 |
| 25 | Vinylethylnitrosamine | 13256-13-8 | 88 (H) | 4.06 | 3.68 |
| 26 | N-Nitrososarcosine | 13256-22-9 | 5000 (L) | 2.30 | 2.68 |
| 27 | 2-Chloro-N-methyl-N-nitrosoethanamine | 16339-16-5 | 22 (H) | 4.66 | 4.10 |
| 28 | N-Methyl(methoxymethyl)nitrosamine | 39885-14-8 | 700 (L) | 3.15 | 3.34 |
| 29 | Methyl(acetoxymethyl)nitrosamine a | 56856-83-8 | 130 (H) | 3.89 | 3.83 |
| 30 | Acetoxymethylbutylnitrosamine a | 56986-36-8 | 1500 (L) | 2.82 | 2.89 |
| 31 | 1-Methoxy-ethyl-ethylnitrosamine | 61738-03-2 | 1000 (L) b | 3.00 | 2.84 |
| 32 | Methoxymethyl-ethylnitrosamine | 61738-04-3 | 540 (L) | 3.27 | 3.12 |
| 33 | 1-Methoxy-ethyl-methylnitrosamine | 61738-05-4 | 240 (L) | 3.62 | 3.35 |
| 34 | Acetoxymethylpropylnitrosamine | 66017-91-2 | 1000 (L) | 3.00 | 3.05 |
| 35 | Methyl(butyroxymethyl)nitrosamine | 67557-56-6 | 800 (L) b | 3.10 | 3.20 |
| 36 | Acetoxymethyltrideuteromethylnitrosamine | 67557-57-7 | 120 (H) | 3.92 | 3.88 |
| 37 | N-Nitroso-N-phenylhydroxylamine | 148-97-0 | 490 (L) b | 3.31 | 3.53 |
| 38 | N-methyl-n-benzylnitrosamine | 937-40-6 | 18 (H) b | 4.74 | 4.22 |
| 39 | 4-(Methylnitrosoamino)benzaldehyde a | 7431-19-8 | 2000 (L) | 2.70 | 2.76 |
| 40 | 3-(N-Nitrosomethylamino)sulfolan | 13256-21-8 | 750 (L) | 3.12 | 2.88 |
| 41 | Aethyl-4-picolylnitrosamin | 13256-23-0 | 40 (H) | 4.40 | 4.02 |
| 42 | N,N’-Dimethylnitrosourea | 13256-32-1 | 280 (L) | 3.55 | 3.50 |
| 43 | N-Nitrososarcosine ethyl ester | 13344-50-8 | 4000 (L) | 2.40 | 2.65 |
| 44 | 4-Nitrosomethylaminopyridine | 16219-99-1 | 200 (L) | 3.70 | 3.81 |
| 45 | N-Nitrosoethylisopropylamine | 16339-04-1 | 1100 (L) b | 2.96 | 3.19 |
| 46 | N-Nitrosotrimethylhydrazine | 16339-14-3 | 95 (H) b | 4.02 | 4.05 |
| 47 | N-Nitrosodiacetonitrile | 16339-18-7 | 163 (H) | 3.79 | 3.89 |
| 48 | N-Nitroso-N-ethylbenzylamine | 20689-96-7 | 250 (L) b | 3.60 | 3.66 |
| 49 | N-Nitroso-O,N-diethylhydroxylamine | 56235-95-1 | 1000 (L) b | 3.00 | 2.79 |
| 50 | N-Nitroso-N-(2-methylbenzyl)methylamine | 62783-48-6 | 90 (H) | 4.05 | 3.96 |
| 51 | N-Methyl-N-nitroso-(3-methylphenyl)methylamine | 62783-49-7 | 600 (L) | 3.22 | 3.41 |
| 52 | N-Methyl-N-nitroso-(4-methylphenyl)methylamine | 62783-50-0 | 400 (L) b | 3.40 | 3.89 |
| 53 c | N-Nitroso-N-methyl-1(1-phenyl)-ethylamine a | 68690-89-1 | 600 (L) | 3.22 | 4.00 |
| 54 | N-Nitroso-N-methyl-2-(2-phenyl)-propylamine | 68690-90-4 | 2100 (L) | 2.68 | 2.82 |
| 55 | 3-Nitrosomethylaminopyridine | 69658-91-9 | 10 (H) | 5.00 | 4.40 |
| 56 | N-Nitrosodiethylamine a | 55-18-5 | 220 (L) | 3.66 | 3.62 |
| 57 | N-Nitrosodimethylamine | 62-75-9 | 37 (H) | 4.43 | 4.53 |
| 58 | N-Nitrosodiphenylamine | 86-30-6 | 1825 (L) | 2.74 | 2.74 |
| 59 | N-Nitroso-3,6-dihydro-1,2-oxazine | 3276-41-3 | 900 (L) | 3.05 | 3.05 |
| 60 | R(−)-N-Nitroso-2-methylpiperidine | 14026-03-0 | 600 (L) | 3.22 | 2.94 |
| 61 | S(+)-N-Nitroso-2-methylpiperidine | 36702-44-0 | 600 (L) | 3.22 | 3.00 |
| 62 | N-Nitrosoheptamethyleneimine a | 20917-49-1 | 283 (L) | 3.55 | 3.58 |
| 63 | N-Nitrosomorpholine | 59-89-2 | 282 (L) | 3.55 | 3.23 |
| 64 | N-Nitrosopyrrolidine | 930-55-2 | 900 (L) | 3.05 | 3.35 |
| 65 | 1-Nitrosopiperazine | 5632-47-3 | 2260 (L) | 2.65 | 3.39 |
| 66 | N-Nitrosopiperidine | 100-75-4 | 200 (L) | 3.70 | 3.39 |
| 67 | N-Nitroso-tetrahydro-1,2-oxazine | 40548-68-3 | 830 (L) b | 3.08 | 2.95 |
| 68 | N-Nitrosoperhydroazepine a | 932-83-2 | 336 (L) | 3.47 | 3.51 |
| 69 | N-Nitrosoindoline | 7633-57-0 | 320 (L) | 3.49 | 3.40 |
| 70 | N-Nitroso-N’-methylpiperazine a | 16339-07-4 | 100 (H) b | 4.00 | 3.51 |
| 71 | N-Nitrosoazacyclononane | 20917-50-4 | 566 (L) b | 3.25 | 3.40 |
| 72 | 3-Nitrosotetrahydro-1,3-oxazine | 35627-29-3 | 600 (L) | 3.22 | 3.29 |
| 73 | N-Nitroso-1,3-oxazolidine | 39884-52-1 | 1500 (L) | 2.82 | 2.92 |
| 74 | 1-Amyl-1-nitrosourea a | 10589-74-9 | 560 (L) | 3.25 | 3.30 |
| 75 | N-Nitroso-N-butylurea | 869-01-2 | 400 (L) b | 3.40 | 3.49 |
| 76 | N-Nitroso-N-ethylurea | 759-73-9 | 300 (L) | 3.52 | 3.46 |
| 77 | N-Nitroso-N-methylurea | 684-93-5 | 110 (H) | 3.96 | 4.27 |
| 78 | Propylnitrosourea | 816-57-9 | 480 (L) | 3.32 | 3.13 |
| 79 | N-Nitroso-N-methylbiuret a | 13860-69-0 | 450 (L) b | 3.35 | 3.73 |
| 80 | Ethylnitrosobiuret a | 32976-88-8 | 1050 (L) | 2.98 | 3.53 |
a Test set in QSAR study; b Test set in classification study; c Outlier in the best GA-MLR-based QSAR model.