International Scholarly Research Notices / 2011 / Article / Tab 2 / Research Article
A Novel Approach for a Toxicity Prediction Model of Environmental Pollutants by Using a Quantitative Structure-Activity Relationship Method Based on Toxicogenomics Table 2 Descriptor values of the 54 chemicals.
Material WTPT3 MOLC4 V5CH SYMM2 S3C CRB_LEADL OPREA_RULEI Polyaromatic hydrocarbon (PAH) Naphthalene 0.00 2.23 0.00 0.30 0.33 0.00 1.00 Fluoranthene 0.00 4.13 0.03 0.38 0.82 0.00 1.00 Benzo[k]fluoranthene 0.00 5.21 0.03 0.30 1.16 0.00 0.00 Acenaphthylene 0.00 3.00 0.04 0.50 0.61 0.00 1.00 Pyrene 0.00 3.93 0.00 0.25 0.89 0.00 1.00 Benzo[a]pyrene 0.00 4.97 0.00 0.25 1.16 0.00 0.00 Acenaphthene 0.00 3.30 0.06 0.50 0.61 0.00 1.00 Benz[a]anthracene 0.00 4.35 0.00 0.28 0.94 0.00 1.00 Dibenzo[a,h]anthracene 0.00 5.38 0.00 0.18 1.21 0.00 0.00 Fluorene 0.00 3.49 0.04 0.54 0.61 0.00 1.00 Phenanthrene 0.00 3.26 0.00 0.36 0.61 0.00 1.00 Chrysene 0.00 4.35 0.00 0.28 0.94 0.00 1.00 Benzo[ghi]perylene 0.00 5.59 0.00 0.18 1.38 0.00 0.00 Anthracene 0.00 3.31 0.00 0.29 0.67 0.00 1.00 Benzo[b]fluoranthene 0.00 5.17 0.03 0.40 1.09 0.00 0.00 Indeno[123-cd]pyrene 0.00 5.83 0.03 0.45 1.38 0.00 0.00 Perylene 0.00 4.93 0.00 0.20 1.10 0.00 0.00 Benzo[c]phenanthrene 0.00 4.31 0.00 0.33 0.88 0.00 1.00 9-methyl anthracene 0.00 3.69 0.00 0.27 0.80 0.00 1.00 1-methyl fluorene 0.00 3.93 0.04 0.57 0.81 0.00 1.00 7-methyl benzo[a]pyrene 0.00 5.41 0.00 0.24 1.37 0.00 0.00 3,6-dimethyl phenanthrene 0.00 4.27 0.00 0.38 1.18 0.00 1.00 Nitroarene 1-nitropyrene 7.53 4.26 0.00 0.42 1.33 1.00 1.00 3-nitrobiphenyl 7.53 3.09 0.00 0.67 0.83 2.00 1.00 2-nitrobiphenyl 7.55 3.06 0.00 0.73 0.77 2.00 1.00 2-nitrofluorene 7.53 3.85 0.04 0.63 1.11 1.00 1.00 3-nitrobenzanthrone 10.04 4.79 0.00 0.38 1.45 1.00 1.00 2-nitronaphthalene 7.52 2.59 0.00 0.62 0.83 1.00 1.00 1-nitronaphthalene 7.54 2.56 0.00 0.85 0.77 1.00 1.00 9-nitrophenanthrene 7.52 3.60 0.00 0.41 1.04 1.00 1.00 3-nitrophenanthrene 7.52 3.63 0.00 0.41 1.11 1.00 1.00 9-nitroanthracene 7.54 3.61 0.00 0.41 1.05 1.00 1.00 6-nitrochrysene 7.52 4.63 0.00 0.43 1.32 1.00 1.00 Quinone 1,2-naphthoquinone 4.97 2.61 0.00 0.58 0.73 0.00 1.00 9,10-phenanthraquinone 4.98 3.75 0.00 0.31 0.93 0.00 1.00 Antraquinone 5.03 3.75 0.00 0.31 0.93 0.00 1.00 p-benzoquinone 4.93 1.47 0.00 0.38 0.58 0.00 1.00 Phthalate Butylbenzyl phthalate 10.56 5.10 0.00 0.61 0.95 9.00 1.00 Diethyl phthalate 10.46 2.99 0.00 0.69 0.74 6.00 1.00 Dibutyl phthalate 10.63 4.52 0.00 0.50 0.74 10.00 1.00 Bis[2-ethylhexyl] phthalate 10.63 7.58 0.00 0.43 1.15 16.00 0.00 Nitrophenol 4-nitrophenol 9.78 1.69 0.00 0.60 0.79 1.00 1.00 3-methyl-4-nitrophenol 9.83 2.15 0.00 0.73 0.99 1.00 1.00 Metal Copper (I) 4.00 0.00 0.00 0.50 0.00 0.00 1.00 Copper (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Iron (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Iron (III) 9.46 3.96 0.00 0.50 0.58 0.00 1.00 Aluminum (III) 9.46 3.96 0.00 0.50 0.58 0.00 1.00 Nickel (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Zinc (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Chromium (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Chromium (III) 9.46 3.96 0.00 0.50 0.58 0.00 1.00 Platinum (II) 6.83 0.52 0.00 0.67 0.00 0.00 1.00 Platinum (IV) 12.00 4.07 0.00 0.40 2.00 0.00 1.00
