TABLE
0,1
"EXCEL"
VECTORS
0,23
""
TUPLES
0,26
""
DATA
0,0
""
-1,0
BOT
1,0
"Name Data Set: The QSAR for toxicity of halogenated alkanes and alkenes;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"What: 1 biological response, 24 properties, 16 compounds;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Source: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Original Reference: Blaha, L., Damborsky, J., Nemec, M., QSAR for acute toxicity of saturated and unsaturated halogenated aliphatic compounds, Chemosphere 36: 1345-1365, 1998;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Data:"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
""
1,0
"log(1/EC50)"
1,0
"MW"
1,0
"bp"
1,0
"n"
1,0
"D"
1,0
"Solu"
1,0
"logP"
1,0
"Hf"
1,0
"TE"
1,0
"EE"
1,0
"CR"
1,0
"IP"
1,0
"HOMO"
1,0
"LUMO"
1,0
"Dip"
1,0
"BCHO"
1,0
"BCLU"
1,0
"BO"
1,0
"Ha"
1,0
"EV"
1,0
"SA"
1,0
"MV"
1,0
"MR"
1,0
"Kow"
1,0
"Tli"
-1,0
BOT
1,0
"1-chloropropane"
0,-0.7163
V
0,78.54
V
0,46
V
0,1.388
V
0,0.892
V
0,2.38
V
0,2.04
V
0,-33.00
V
0,-855.2
V
0,-2527.2
V
0,1672.1
V
0,11.13
V
0,-11.13
V
0,1.518
V
0,1.730
V
0,0.831
V
0,-1.978
V
0,0.969
V
0,6.33
V
0,156.5
V
0,103.5
V
0,62.9
V
0,20.6
V
0,1.692
V
0,1.05E-06
V
-1,0
BOT
1,0
"1-chlorobutane"
0,-0.2452
V
0,92.57
V
0,78
V
0,1.402
V
0,0.886
V
0,0.68
V
0,2.64
V
0,-39.82
V
0,-1011.0
V
0,-3438.5
V
0,2427.5
V
0,11.13
V
0,-11.13
V
0,1.511
V
0,1.740
V
0,0.847
V
0,-1.979
V
0,0.969
V
0,6.32
V
0,215.7
V
0,124.9
V
0,76.2
V
0,25.2
V
0,2.089
V
0,3.87E-07
V
-1,0
BOT
1,0
"1-chloropentane"
0,0.4476
V
0,106.60
V
0,107
V
0,1.412
V
0,0.882
V
0,0.19
V
0,3.05
V
0,-46.67
V
0,-1166.8
V
0,-4424.7
V
0,3257.9
V
0,11.13
V
0,-11.13
V
0,1.510
V
0,1.760
V
0,0.842
V
0,-1.968
V
0,0.969
V
0,6.32
V
0,309.2
V
0,143.3
V
0,89.2
V
0,29.8
V
0,2.485
V
0,5.82E-07
V
-1,0
BOT
1,0
"1,2-dichloroethane"
0,-0.7267
V
0,98.96
V
0,83
V
0,1.444
V
0,1.256
V
0,12.40
V
0,1.48
V
0,-33.07
V
0,-1059.4
V
0,-2626.8
V
0,1567.4
V
0,11.39
V
0,-11.39
V
0,1.131
V
0,2.230
V
0,0.542
V
0,-1.966
V
0,0.978
V
0,6.26
V
0,120.3
V
0,101.1
V
0,67.1
V
0,20.7
V
0,1.585
V
0,4.36E-07
V
-1,0
BOT
1,0
"1,3-dichloropropane"
0,-0.0227
V
0,112.99
V
0,121
V
0,1.448
V
0,1.190
V
0,7.23
V
0,2.00
V
0,-40.75
V
0,-1215.3
V
0,-3511.3
V
0,2296.0
V
0,11.37
V
0,-11.37
V
0,1.019
V
0,1.510
V
0,0.902
V
0,-2.024
V
0,0.975
V
0,6.20
V
0,330.4
V
0,118.9
V
0,80.5
V
0,25.5
V
0,1.637
V
0,5.43E-07
V
-1,0
BOT
1,0
"1,5-dichloropentane"
0,1.2271
V
0,141.04
V
0,181
V
0,1.455
V
0,1.106
V
0,0.53
V
0,2.77
V
0,-55.04
V
0,-1527.0
V
0,-5547.5
V
0,4020.5
V
0,11.25
V
0,-11.25
V
0,1.293
V
0,1.530
V
0,0.798
V
0,-1.997
V
0,0.971
V
0,6.27
V
0,498.7
V
0,155.6
V
0,105.2
V
0,34.8
V
0,2.485
V
0,7.79E-07
V
-1,0
BOT
1,0
"1,1-dibromomethane"
0,-0.4765
V
0,173.85
V
0,97
V
0,1.541
V
0,2.477
V
0,18.00
V
0,1.88
V
0,-1.01
V
0,-862.5
V
0,-1689.0
V
0,826.5
V
0,10.96
V
0,-10.96
V
0,-0.052
V
0,1.320
V
0,0.194
V
0,-2.077
V
0,0.993
V
0,5.45
V
0,545.0
V
0,89.9
V
0,63.4
V
0,22.1
V
0,0.906
V
0,3.07E-08
V
-1,0
BOT
1,0
"1,2-dibromoethane"
0,-0.0514
V
0,187.87
V
0,131
V
0,1.539
V
0,2.180
V
0,11.10
V
0,1.96
V
0,-7.56
V
0,-1018.4
V
0,-2522.4
V
0,1504.1
V
0,10.76
V
0,-10.76
V
0,0.401
V
0,2.210
V
0,0.209
V
0,-1.985
V
0,0.983
V
0,5.58
V
0,312.7
V
0,108.1
V
0,76.1
V
0,26.6
V
0,1.712
V
0,4.22E-08
V
-1,0
BOT
1,0
"1,3-dibromopropane"
0,0.3654
V
0,201.90
V
0,167
V
0,1.523
V
0,1.989
V
0,6.12
V
0,2.37
V
0,-14.71
V
0,-1174.2
V
0,-3396.6
V
0,2222.4
V
0,10.89
V
0,-10.89
V
0,0.361
V
0,1.410
V
0,0.315
V
0,-2.027
V
0,0.981
V
0,5.62
V
0,843.8
V
0,127.8
V
0,88.2
V
0,31.5
V
0,1.764
V
0,6.90E-07
V
-1,0
BOT
1,0
"2-chlorobutane"
0,0.4225
V
0,92.57
V
0,69
V
0,1.396
V
0,0.873
V
0,0.68
V
0,2.33
V
0,-37.60
V
0,-1010.9
V
0,-3532.4
V
0,2521.5
V
0,11.11
V
0,-11.11
V
0,1.434
V
0,1.770
V
0,0.794
V
0,-1.977
V
0,0.950
V
0,6.27
V
0,83.0
V
0,119.5
V
0,76.0
V
0,25.0
V
0,2.106
V
0,6.36E-07
V
-1,0
BOT
1,0
"1-bromo-2-chloroethane"
0,-0.4121
V
0,143.42
V
0,107
V
0,1.488
V
0,1.723
V
0,12.30
V
0,0.86
V
0,-23.42
V
0,-1015.7
V
0,-2528.4
V
0,1512.7
V
0,11.86
V
0,-11.86
V
0,-0.202
V
0,2.220
V
0,0.249
V
0,-1.955
V
0,0.982
V
0,5.70
V
0,436.5
V
0,102.4
V
0,71.5
V
0,23.6
V
0,1.648
V
0,1.49E-06
V
-1,0
BOT
1,0
"cis-1,2-dichloroethylene"
0,-0.7976
V
0,96.94
V
0,60
V
0,1.448
V
0,1.284
V
0,5.29
V
0,1.53
V
0,-3.31
V
0,-1030.8
V
0,-2334.4
V
0,1303.6
V
0,9.97
V
0,-9.97
V
0,0.375
V
0,1.527
V
0,1.150
V
0,-2.181
V
0,1.015
V
0,5.17
V
0,109.3
V
0,92.3
V
0,60.4
V
0,19.6
V
0,1.824
V
0,2.33E-07
V
-1,0
BOT
1,0
"3-chloropropylene"
0,0.5113
V
0,76.53
V
0,45
V
0,1.416
V
0,0.938
V
0,8.36
V
0,1.48
V
0,-1.40
V
0,-826.5
V
0,-2239.6
V
0,1413.1
V
0,10.47
V
0,-10.47
V
0,0.676
V
0,1.674
V
0,1.904
V
0,-2.002
V
0,0.961
V
0,5.57
V
0,195.3
V
0,97.0
V
0,60.3
V
0,20.5
V
0,1.622
V
0,7.93E-07
V
-1,0
BOT
1,0
"trans-1,4-dichlorobutene"
0,1.1522
V
0,125.00
V
0,156
V
1,0
"-"
0,1.183
V
0,7.19
V
0,1.73
V
0,-18.05
V
0,-1342.5
V
0,-4167.4
V
0,2824.8
V
0,10.26
V
0,-10.26
V
0,0.361
V
0,2.299
V
0,1.879
V
0,-2.013
V
0,0.973
V
0,5.31
V
0,548.2
V
0,134.4
V
0,88.9
V
0,31.0
V
0,2.117
V
0,2.62E-06
V
-1,0
BOT
1,0
"cis-1,4-dichlorobutene"
0,0.7948
V
0,125.00
V
0,153
V
1,0
"-"
0,1.188
V
0,7.19
V
0,1.73
V
0,-17.66
V
0,-1342.5
V
0,-4178.5
V
0,2836.0
V
0,10.35
V
0,-10.35
V
0,0.239
V
0,1.956
V
0,1.880
V
0,-2.012
V
0,0.973
V
0,5.30
V
0,234.9
V
0,132.9
V
0,89.4
V
0,31.0
V
0,2.117
V
0,6.91E-07
V
-1,0
BOT
1,0
"2,3-dibromopropylene"
0,3.2123
V
0,199.88
V
0,141
V
1,0
"-"
0,2.035
V
0,2.87
V
0,2.27
V
0,17.56
V
0,-1145.5
V
0,-3141.1
V
0,1995.6
V
0,10.26
V
0,-10.26
V
0,0.054
V
0,0.450
V
0,1.307
V
0,-2.020
V
0,0.970
V
0,5.15
V
0,495.9
V
0,121.9
V
0,84.3
V
0,31.0
V
0,1.737
V
0,2.44E-06
V
-1,0
EOD