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- The QSBR for dehalogenation by Rhodococcus erythropolis Y2 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: Damborsky J., Manova K. and Kuty M., A mechanistic approach to deriving
QSBR - A case study: dehalogenation of haloaliphatic compounds. In: Peijnenburg
W.J.G.M., Damborsky J., Biodegradability Prediction, Kluwer Academic Publishers,
Dordrecht, 1996
-
DATA: 1 biological response (y
variable),
9 properties (x variables), 27 compounds
(objects)
|
Y2
|
Mw
|
IX
|
logP
|
Hf
|
TE
|
EE
|
HOMO
|
Dip
|
BCLU
|
1-chloropropane
|
21
|
78.54
|
3.28
|
2.04
|
-33.00
|
-855.16
|
-2527.22
|
-11.1348
|
1.73
|
-1.98
|
1-chlorobutane
|
100
|
92.57
|
4.97
|
2.64
|
-39.82
|
-1010.99
|
-3438.47
|
-11.1327
|
1.74
|
-1.98
|
1-chloropentane
|
105
|
106.60
|
5.67
|
3.05
|
-46.67
|
-1166.82
|
-4424.73
|
-11.1326
|
1.76
|
-1.97
|
1-chlorohexane
|
99
|
120.62
|
7.18
|
3.58
|
-53.51
|
-1322.66
|
-5475.49
|
-11.1325
|
1.77
|
-1.98
|
1-chloroheptane
|
87
|
134.65
|
7.94
|
4.15
|
-60.36
|
-1478.49
|
-6581.83
|
-11.1329
|
1.78
|
-1.98
|
1-chlorooctane
|
62
|
148.68
|
9.37
|
4.64
|
-67.20
|
-1634.33
|
-7737.48
|
-11.1329
|
1.78
|
-1.98
|
1-chlorononane
|
51
|
162.71
|
10.16
|
5.17
|
-74.05
|
-1790.16
|
-8937.12
|
-11.1326
|
1.79
|
-1.98
|
1-chlorodecane
|
38
|
176.73
|
11.51
|
5.70
|
-80.90
|
-1946.00
|
-10176.60
|
-11.1327
|
1.79
|
-1.98
|
1-chlorododecane
|
20
|
204.79
|
13.66
|
6.76
|
-94.58
|
-2257.66
|
-12762.00
|
-11.1021
|
1.79
|
-1.98
|
1-chlorotetradecane
|
16
|
232.84
|
15.84
|
7.81
|
-108.28
|
-2569.33
|
-15471.70
|
-11.0619
|
1.80
|
-1.98
|
1-chlorohexadecane
|
0
|
260.85
|
17.87
|
-
|
-121.98
|
-2881.00
|
-18288.40
|
-11.0270
|
1.80
|
-1.98
|
1-chlorooctadecane
|
0
|
288.95
|
25.05
|
9.93
|
-135.53
|
-3192.67
|
-21210.10
|
-10.9987
|
1.80
|
-1.98
|
1-bromoethane
|
92
|
108.97
|
2.71
|
1.61
|
-13.12
|
-678.77
|
-1658.57
|
-10.6925
|
1.66
|
-1.99
|
1-bromobutane
|
108
|
137.03
|
5.18
|
2.75
|
-26.77
|
-990.44
|
-3381.10
|
-10.6882
|
1.72
|
-2.00
|
1-bromohexane
|
78
|
165.08
|
7.56
|
3.80
|
-40.45
|
-1302.11
|
-5414.47
|
-10.6878
|
1.75
|
-2.00
|
1-bromotetradecane
|
27
|
277.30
|
16.61
|
-
|
-95.24
|
-2548.79
|
-15405.20
|
-10.6901
|
1.77
|
-2.00
|
1-iodobutane
|
73
|
184.02
|
5.39
|
3.05
|
-14.69
|
-984.41
|
-3348.76
|
-10.4276
|
1.56
|
-1.99
|
1-iodopentane
|
65
|
198.05
|
5.98
|
3.58
|
-21.54
|
-1140.25
|
-4331.49
|
-10.4277
|
1.58
|
-1.99
|
1-iodohexane
|
35
|
212.08
|
7.93
|
4.11
|
-28.38
|
-1296.08
|
-5379.64
|
-10.4277
|
1.58
|
-1.99
|
1,1-dichloromethane
|
6
|
84.93
|
2.54
|
1.25
|
-25.85
|
-903.57
|
-1783.18
|
-11.3897
|
1.50
|
-2.11
|
1,2-dichloroethane
|
13
|
98.96
|
7.99
|
1.48
|
-33.07
|
-1059.42
|
-2626.83
|
-11.3868
|
2.23
|
-1.97
|
1,3-dichloropropane
|
152
|
112.99
|
5.12
|
2.00
|
-40.75
|
-1215.29
|
-3511.31
|
-11.3721
|
1.51
|
-2.02
|
1,4-dichlorobutane
|
155
|
127.01
|
5.34
|
2.24
|
-48.09
|
-1371.15
|
-4497.10
|
-11.2981
|
0.00
|
-2.00
|
1,6-dichlorohexane
|
113
|
155.07
|
7.69
|
3.29
|
-62.02
|
-1682.83
|
-6653.46
|
-11.2219
|
0.00
|
-1.99
|
1,9-dichlorononane
|
66
|
197.15
|
11.99
|
4.88
|
-82.66
|
-2150.33
|
-10248.00
|
-11.1794
|
1.54
|
-1.98
|
1,10-dichlorodecane
|
60
|
211.18
|
12.29
|
5.41
|
-89.53
|
-2306.17
|
-11523.90
|
-11.1707
|
0.05
|
-1.98
|
1,2-dibromoethane
|
87
|
187.87
|
11.28
|
1.96
|
-7.56
|
-1018.35
|
-2522.43
|
-10.7587
|
2.21
|
-1.99
|
This data file in DIF format (qsbr_y2.dif) and in MS-Excel
format (qsbr_y2.xls).
Last updated: March 15, 2001 |
