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- --------------------------------------------------------------------------
- The QSBR for dehalogenation by Sphingomonas sp. RW1 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., Lynam M., Kuty M., Structure-biodegradability relationships for chlorinated
dibenzo-p-dioxins and dibenzofurans. In: Wittich. R.-M.. Biodegradation of dioxins and
furans, R.G. Landes Company, Austin, 1998
-
DATA: 1 biological response (y variable),
50 properties (x variables), 16 compounds
(objects)
|
logk
|
logP
|
MM
|
SA
|
MV
|
IM1s
|
IM2s
|
IM3s
|
IM1l
|
IM2l
|
IM3l
|
MR
|
TE
|
te
|
BCLU
|
DIP
|
dip
|
HARD
|
HF
|
HOMO
|
homo
|
LUMO
|
lumo
|
IP
|
De1
|
De10a
|
De9a
|
De9
|
De6
|
De5a
|
De5
|
De4a
|
De4
|
Dn1
|
Dn10a/9b
|
Dn9a
|
Dn9
|
Dn6
|
Dn5a
|
Dn5
|
Dn4a
|
Dn4
|
q1
|
q10a
|
q9a
|
q9
|
q6
|
q5a
|
q5
|
q4a
|
q4
|
DD
|
2.4472
|
2.86
|
184.20
|
187.69
|
115.94
|
39.12
|
174.00
|
213.12
|
11.30
|
2.54
|
2.07
|
52.48
|
-2130.60
|
-607.29
|
-2.0415
|
0.009
|
0.0009
|
4.2348
|
-9.4007
|
-8.6465
|
-4.6927
|
-0.1770
|
-1.3465
|
8.6465
|
-0.1915
|
-0.1734
|
-0.1731
|
-0.1914
|
-0.1913
|
-0.1728
|
-0.2437
|
-0.1729
|
-0.1916
|
-0.2657
|
-0.2826
|
-0.2827
|
-0.2658
|
-0.2659
|
-0.2829
|
-0.1247
|
-0.2829
|
-0.2657
|
-0.2550
|
0.2383
|
0.2201
|
-0.2419
|
-0.2591
|
0.2459
|
-0.2964
|
0.2361
|
-0.2550
|
1-MCDD
|
2.2742
|
3.38
|
218.64
|
200.78
|
131.75
|
76.18
|
210.33
|
286.51
|
9.45
|
3.42
|
2.51
|
57.29
|
-2431.90
|
-1065.42
|
-2.0465
|
0.772
|
1.5489
|
4.2021
|
-13.4600
|
-8.7177
|
-4.9004
|
-0.3136
|
-1.5686
|
8.7177
|
-0.1872
|
-0.1745
|
-0.1734
|
-0.1937
|
-0.1921
|
-0.1732
|
-0.2437
|
-0.1701
|
-0.1924
|
-0.2908
|
-0.2891
|
-0.2824
|
-0.2660
|
-0.2642
|
-0.2820
|
-0.1247
|
-0.2856
|
-0.2669
|
-0.1034
|
0.3019
|
0.2483
|
-0.2459
|
-0.2510
|
0.2207
|
-0.2640
|
0.1670
|
-0.2289
|
2-MCDD
|
1.7993
|
3.38
|
218.64
|
202.87
|
131.94
|
45.25
|
303.15
|
348.39
|
19.67
|
2.94
|
2.55
|
57.29
|
-2432.00
|
-1065.42
|
-2.0764
|
1.050
|
1.9760
|
4.1651
|
-15.8249
|
-8.6993
|
-4.8738
|
-0.3691
|
-1.5840
|
8.6993
|
-0.1915
|
-0.1707
|
-0.1741
|
-0.1921
|
-0.1921
|
-0.1738
|
-0.2437
|
-0.1707
|
-0.1892
|
-0.2717
|
-0.2866
|
-0.2817
|
-0.2645
|
-0.2647
|
-0.2821
|
-0.1251
|
-0.2866
|
-0.2694
|
-0.1949
|
0.1809
|
0.2024
|
-0.2373
|
-0.2619
|
0.2528
|
-0.2916
|
0.2532
|
-0.3040
|
2.3-DCDD
|
1.5798
|
3.89
|
253.08
|
214.14
|
147.29
|
68.34
|
386.44
|
454.78
|
14.54
|
2.57
|
2.19
|
62.09
|
-2733.35
|
-1523.54
|
-2.1214
|
1.578
|
3.0001
|
4.0938
|
-21.0983
|
-8.7202
|
-5.0054
|
-0.5327
|
-1.7553
|
8.7202
|
-0.1900
|
-0.1711
|
-0.1745
|
-0.1928
|
-0.1927
|
-0.1743
|
-0.2434
|
-0.1709
|
-0.1900
|
-0.2743
|
-0.2885
|
-0.2808
|
-0.2634
|
-0.2636
|
-0.2811
|
-0.1254
|
-0.2889
|
-0.2744
|
-0.2624
|
0.2131
|
0.2155
|
-0.2469
|
-0.2469
|
0.2155
|
-0.2568
|
0.2131
|
-0.2624
|
2.7-DCDD
|
0.7782
|
3.89
|
253.08
|
214.84
|
147.89
|
47.70
|
486.48
|
534.18
|
29.85
|
2.93
|
2.67
|
62.09
|
-2733.39
|
-1523.54
|
-2.0875
|
0.006
|
0.0013
|
4.1180
|
-22.1759
|
-8.7619
|
-5.0458
|
-0.5259
|
-1.8026
|
8.7619
|
-0.1921
|
-0.1711
|
-0.1739
|
-0.1893
|
-0.1918
|
-0.1708
|
-0.2430
|
-0.1736
|
-0.1896
|
-0.2706
|
-0.2859
|
-0.2851
|
-0.2686
|
-0.2710
|
-0.2865
|
-0.1257
|
-0.2851
|
-0.2683
|
-0.1986
|
0.1903
|
0.2289
|
-0.2941
|
-0.2019
|
0.1978
|
-0.2655
|
0.2429
|
-0.3038
|
1.2.4-TCDD
|
0.9031
|
4.41
|
287.52
|
226.14
|
163.19
|
155.73
|
325.66
|
481.39
|
7.26
|
3.47
|
2.35
|
66.90
|
-3034.61
|
-1981.66
|
-2.1795
|
1.169
|
2.3448
|
4.1281
|
-24.4831
|
-8.8609
|
-5.1936
|
-0.6047
|
-1.9498
|
8.8609
|
-0.1899
|
-0.1708
|
-0.1761
|
-0.1944
|
-0.1944
|
-0.1757
|
-0.2441
|
-0.1731
|
-0.1915
|
-0.2946
|
-0.2931
|
-0.2783
|
-0.2607
|
-0.2607
|
-0.2786
|
-0.1259
|
-0.2922
|
-0.2749
|
-0.0484
|
0.1821
|
0.2267
|
-0.2414
|
-0.2389
|
0.2357
|
-0.2825
|
0.2531
|
-0.1195
|
DF
|
2.7505
|
2.76
|
168.20
|
190.13
|
109.53
|
36.68
|
138.85
|
175.53
|
9.93
|
2.62
|
2.08
|
51.23
|
-1837.16
|
-532.61
|
-2.0427
|
0.830
|
0.5458
|
4.2692
|
25.5002
|
-9.0161
|
-5.5373
|
-0.4777
|
-1.7901
|
9.0161
|
-0.2019
|
-0.1820
|
-0.1819
|
-0.2019
|
-0.1969
|
-0.1967
|
-0.2476
|
-0.1967
|
-0.1970
|
-0.2497
|
-0.2654
|
-0.2654
|
-0.2496
|
-0.2552
|
-0.2507
|
-0.1206
|
-0.2505
|
-0.2551
|
-0.2822
|
0.3118
|
0.3118
|
-0.2822
|
-0.1258
|
-0.0478
|
-0.2870
|
-0.0478
|
-0.1258
|
2-MCDF
|
2.5416
|
3.28
|
202.64
|
202.73
|
125.71
|
49.54
|
239.32
|
288.86
|
14.98
|
3.10
|
2.57
|
56.03
|
-2138.57
|
-990.73
|
-2.0462
|
0.892
|
1.7390
|
4.1991
|
18.9172
|
-9.0357
|
-5.6075
|
-0.6376
|
-2.0612
|
9.0357
|
-0.1981
|
-0.1812
|
-0.1811
|
-0.2016
|
-0.1958
|
-0.1929
|
-0.2463
|
-0.1963
|
-0.1964
|
-0.2544
|
-0.2693
|
-0.2666
|
-0.2500
|
-0.2622
|
-0.2554
|
-0.1217
|
-0.2513
|
-0.2559
|
-0.3302
|
0.3492
|
0.3112
|
-0.2862
|
-0.0380
|
-0.1514
|
-0.2893
|
0.0138
|
-0.1633
|
3-MCDF
|
2.4378
|
3.28
|
202.64
|
200.80
|
125.56
|
37.75
|
261.39
|
299.14
|
19.06
|
2.75
|
2.41
|
56.03
|
-2138.57
|
-990.73
|
-2.0795
|
1.477
|
2.1081
|
4.1427
|
18.8984
|
-8.9598
|
-5.5816
|
-0.6745
|
-2.0202
|
8.9598
|
-0.2005
|
-0.1781
|
-0.1811
|
-0.2011
|
-0.1928
|
-0.1954
|
-0.2456
|
-0.1957
|
-0.1963
|
-0.2571
|
-0.2707
|
-0.2671
|
-0.2506
|
-0.2605
|
-0.2549
|
-0.1220
|
-0.2518
|
-0.2563
|
-0.2198
|
0.2721
|
0.3189
|
-0.2883
|
-0.1702
|
-0.0360
|
-0.2743
|
-0.0500
|
-0.1267
|
4-MCDF
|
2.5465
|
3.28
|
202.64
|
202.58
|
125.72
|
63.64
|
189.26
|
252.90
|
10.20
|
3.43
|
2.57
|
56.03
|
-2138.50
|
-990.73
|
-2.0563
|
1.601
|
2.1598
|
4.2018
|
20.4581
|
-9.0281
|
-5.6478
|
-0.6245
|
-1.9991
|
9.0281
|
-0.1965
|
-0.1820
|
-0.1815
|
-0.2017
|
-0.1969
|
-0.1936
|
-0.2461
|
-0.1965
|
-0.1966
|
-0.2727
|
-0.2717
|
-0.2663
|
-0.2499
|
-0.2580
|
-0.2544
|
-0.1225
|
-0.2511
|
-0.2557
|
-0.1377
|
0.3677
|
0.3682
|
-0.3090
|
-0.1024
|
-0.0948
|
-0.3165
|
-0.0662
|
-0.1107
|
2.3-DCDF
|
2.2175
|
3.80
|
237.08
|
214.10
|
141.24
|
66.65
|
319.72
|
386.38
|
12.83
|
2.67
|
2.21
|
60.84
|
-2439.92
|
-1448.85
|
-2.0912
|
1.644
|
2.8930
|
4.0935
|
13.5106
|
-8.9830
|
-5.7119
|
-0.7961
|
-2.2285
|
8.9830
|
-0.1981
|
-0.1780
|
-0.1808
|
-0.2011
|
-0.1931
|
-0.1927
|
-0.2449
|
-0.1957
|
-0.1959
|
-0.2606
|
-0.2732
|
-0.2677
|
-0.2506
|
-0.2662
|
-0.2584
|
-0.1227
|
-0.2524
|
-0.2567
|
-0.2822
|
0.3284
|
0.2652
|
-0.2565
|
-0.0709
|
-0.1536
|
-0.2685
|
0.0610
|
-0.1950
|
2.8-DCDF
|
1.9191
|
3.80
|
237.08
|
214.43
|
141.72
|
80.23
|
350.45
|
430.68
|
13.22
|
3.03
|
2.46
|
60.84
|
-2439.97
|
-1448.86
|
-2.0494
|
0.471
|
1.8046
|
4.1566
|
12.4340
|
-9.0985
|
-5.7345
|
-0.7853
|
-2.3136
|
9.0985
|
-0.1983
|
-0.1810
|
-0.1808
|
-0.1983
|
-0.1958
|
-0.1931
|
-0.2456
|
-0.1931
|
-0.1960
|
-0.2540
|
-0.2696
|
-0.2696
|
-0.2541
|
-0.2622
|
-0.2555
|
-0.1224
|
-0.2553
|
-0.2620
|
-0.3264
|
0.3442
|
0.3202
|
-0.3139
|
-0.0639
|
-0.1000
|
-0.2856
|
-0.0557
|
-0.0916
|
3.7-DCDF
|
1.6128
|
3.80
|
237.08
|
213.79
|
141.46
|
40.73
|
430.96
|
471.69
|
29.67
|
2.80
|
2.56
|
60.84
|
-2439.97
|
-1448.86
|
-2.1077
|
1.268
|
1.4546
|
4.0419
|
12.3660
|
-8.9356
|
-5.6362
|
-0.8518
|
-2.2319
|
8.9356
|
-0.2001
|
-0.1777
|
-0.1775
|
-0.1999
|
-0.1924
|
-0.1948
|
-0.2440
|
-0.1948
|
-0.1925
|
-0.2576
|
-0.2719
|
-0.2720
|
-0.2578
|
-0.2612
|
-0.2558
|
-0.1232
|
-0.2557
|
-0.2613
|
-0.2203
|
0.2725
|
0.2593
|
-0.2138
|
-0.1861
|
-0.0305
|
-0.2568
|
-0.0163
|
-0.1878
|
2.4.8-TCDF
|
0.4771
|
4.32
|
271.52
|
226.84
|
157.45
|
134.30
|
399.21
|
533.51
|
9.39
|
3.16
|
2.36
|
65.64
|
-2741.29
|
-1906.98
|
-2.0645
|
0.414
|
0.8114
|
4.0809
|
7.6855
|
-9.0763
|
-5.8450
|
-0.9145
|
-2.4899
|
9.0763
|
-0.1929
|
-0.1812
|
-0.1802
|
-0.1979
|
-0.1959
|
-0.1899
|
-0.2439
|
-0.1926
|
-0.1955
|
-0.2774
|
-0.2761
|
-0.2708
|
-0.2546
|
-0.2651
|
-0.2596
|
-0.1244
|
-0.2562
|
-0.2630
|
-0.1797
|
0.3995
|
0.3271
|
-0.3151
|
-0.0338
|
-0.1642
|
-0.3004
|
-0.0275
|
-0.1011
|
This data file in DIF format (qsbr_rw1.dif) and in MS-Excel
format (qsbr_rw1.xls).
Last updated: March 15, 2001 |
