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- The QSAR for toxicity of halogenated alkanes and alkenes data set
-
-
SOURCE: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk
University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;
-
ORIGINAL REFERENCE: Blaha L.., Damborsky J., Nemec M., QSAR for acute toxicity of saturated and unsaturated halogenated aliphatic compounds. Chemosphere 36:
1345-1365, 1998
-
DATA: 1 biological response (y variable),
24 properties (x variables), 16 compounds
(objects)
|
log(1/EC50)
|
MW
|
bp
|
n
|
D
|
Solu
|
logP
|
Hf
|
TE
|
EE
|
CR
|
IP
|
HOMO
|
LUMO
|
Dip
|
BCHO
|
BCLU
|
BO
|
Ha
|
EV
|
SA
|
MV
|
MR
|
Kow
|
Tli
|
1-chloropropane
|
-0.7163
|
78.54
|
46
|
1.388
|
0.892
|
2.38
|
2.04
|
-33.00
|
-855.2
|
-2527.2
|
1672.1
|
11.13
|
-11.13
|
1.518
|
1.730
|
0.831
|
-1.978
|
0.969
|
6.33
|
156.5
|
103.5
|
62.9
|
20.6
|
1.692
|
1.05E-06
|
1-chlorobutane
|
-0.2452
|
92.57
|
78
|
1.402
|
0.886
|
0.68
|
2.64
|
-39.82
|
-1011.0
|
-3438.5
|
2427.5
|
11.13
|
-11.13
|
1.511
|
1.740
|
0.847
|
-1.979
|
0.969
|
6.32
|
215.7
|
124.9
|
76.2
|
25.2
|
2.089
|
3.87E-07
|
1-chloropentane
|
0.4476
|
106.60
|
107
|
1.412
|
0.882
|
0.19
|
3.05
|
-46.67
|
-1166.8
|
-4424.7
|
3257.9
|
11.13
|
-11.13
|
1.510
|
1.760
|
0.842
|
-1.968
|
0.969
|
6.32
|
309.2
|
143.3
|
89.2
|
29.8
|
2.485
|
5.82E-07
|
1,2-dichloroethane
|
-0.7267
|
98.96
|
83
|
1.444
|
1.256
|
12.40
|
1.48
|
-33.07
|
-1059.4
|
-2626.8
|
1567.4
|
11.39
|
-11.39
|
1.131
|
2.230
|
0.542
|
-1.966
|
0.978
|
6.26
|
120.3
|
101.1
|
67.1
|
20.7
|
1.585
|
4.36E-07
|
1,3-dichloropropane
|
-0.0227
|
112.99
|
121
|
1.448
|
1.190
|
7.23
|
2.00
|
-40.75
|
-1215.3
|
-3511.3
|
2296.0
|
11.37
|
-11.37
|
1.019
|
1.510
|
0.902
|
-2.024
|
0.975
|
6.20
|
330.4
|
118.9
|
80.5
|
25.5
|
1.637
|
5.43E-07
|
1,5-dichloropentane
|
1.2271
|
141.04
|
181
|
1.455
|
1.106
|
0.53
|
2.77
|
-55.04
|
-1527.0
|
-5547.5
|
4020.5
|
11.25
|
-11.25
|
1.293
|
1.530
|
0.798
|
-1.997
|
0.971
|
6.27
|
498.7
|
155.6
|
105.2
|
34.8
|
2.485
|
7.79E-07
|
1,1-dibromomethane
|
-0.4765
|
173.85
|
97
|
1.541
|
2.477
|
18.00
|
1.88
|
-1.01
|
-862.5
|
-1689.0
|
826.5
|
10.96
|
-10.96
|
-0.052
|
1.320
|
0.194
|
-2.077
|
0.993
|
5.45
|
545.0
|
89.9
|
63.4
|
22.1
|
0.906
|
3.07E-08
|
1,2-dibromoethane
|
-0.0514
|
187.87
|
131
|
1.539
|
2.180
|
11.10
|
1.96
|
-7.56
|
-1018.4
|
-2522.4
|
1504.1
|
10.76
|
-10.76
|
0.401
|
2.210
|
0.209
|
-1.985
|
0.983
|
5.58
|
312.7
|
108.1
|
76.1
|
26.6
|
1.712
|
4.22E-08
|
1,3-dibromopropane
|
0.3654
|
201.90
|
167
|
1.523
|
1.989
|
6.12
|
2.37
|
-14.71
|
-1174.2
|
-3396.6
|
2222.4
|
10.89
|
-10.89
|
0.361
|
1.410
|
0.315
|
-2.027
|
0.981
|
5.62
|
843.8
|
127.8
|
88.2
|
31.5
|
1.764
|
6.90E-07
|
2-chlorobutane
|
0.4225
|
92.57
|
69
|
1.396
|
0.873
|
0.68
|
2.33
|
-37.60
|
-1010.9
|
-3532.4
|
2521.5
|
11.11
|
-11.11
|
1.434
|
1.770
|
0.794
|
-1.977
|
0.950
|
6.27
|
83.0
|
119.5
|
76.0
|
25.0
|
2.106
|
6.36E-07
|
1-bromo-2-chloroethane
|
-0.4121
|
143.42
|
107
|
1.488
|
1.723
|
12.30
|
0.86
|
-23.42
|
-1015.7
|
-2528.4
|
1512.7
|
11.86
|
-11.86
|
-0.202
|
2.220
|
0.249
|
-1.955
|
0.982
|
5.70
|
436.5
|
102.4
|
71.5
|
23.6
|
1.648
|
1.49E-06
|
cis-1,2-dichloroethylene
|
-0.7976
|
96.94
|
60
|
1.448
|
1.284
|
5.29
|
1.53
|
-3.31
|
-1030.8
|
-2334.4
|
1303.6
|
9.97
|
-9.97
|
0.375
|
1.527
|
1.150
|
-2.181
|
1.015
|
5.17
|
109.3
|
92.3
|
60.4
|
19.6
|
1.824
|
2.33E-07
|
3-chloropropylene
|
0.5113
|
76.53
|
45
|
1.416
|
0.938
|
8.36
|
1.48
|
-1.40
|
-826.5
|
-2239.6
|
1413.1
|
10.47
|
-10.47
|
0.676
|
1.674
|
1.904
|
-2.002
|
0.961
|
5.57
|
195.3
|
97.0
|
60.3
|
20.5
|
1.622
|
7.93E-07
|
trans-1,4-dichlorobutene
|
1.1522
|
125.00
|
156
|
-
|
1.183
|
7.19
|
1.73
|
-18.05
|
-1342.5
|
-4167.4
|
2824.8
|
10.26
|
-10.26
|
0.361
|
2.299
|
1.879
|
-2.013
|
0.973
|
5.31
|
548.2
|
134.4
|
88.9
|
31.0
|
2.117
|
2.62E-06
|
cis-1,4-dichlorobutene
|
0.7948
|
125.00
|
153
|
-
|
1.188
|
7.19
|
1.73
|
-17.66
|
-1342.5
|
-4178.5
|
2836.0
|
10.35
|
-10.35
|
0.239
|
1.956
|
1.880
|
-2.012
|
0.973
|
5.30
|
234.9
|
132.9
|
89.4
|
31.0
|
2.117
|
6.91E-07
|
2,3-dibromopropylene
|
3.2123
|
199.88
|
141
|
-
|
2.035
|
2.87
|
2.27
|
17.56
|
-1145.5
|
-3141.1
|
1995.6
|
10.26
|
-10.26
|
0.054
|
0.450
|
1.307
|
-2.020
|
0.970
|
5.15
|
495.9
|
121.9
|
84.3
|
31.0
|
1.737
|
2.44E-06
|
This data file in DIF format (qsartox.dif) and
in MS-Excel format (qsartox.xls).
Last updated: March 15, 2001 |
