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- The QSAR and QSBR for anilines and phenols data set
-
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SOURCE: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk
University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz
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ORIGINAL REFERENCE: Damborsky J.. Schultz T.W. Comparison of the QSAR models for toxicity and biodegradability of anilines and
phenols. Chemosphere 34: 429-446. 1997
-
REMARKS: the data set published in the article is incomplete (missing 5 rows) due to print
error
-
DATA: 9 properties (x variables),
2 biological responses (y variables), 15 compounds (objects)
|
logKow
|
HOMO
|
LUMO
|
rw
|
Vw
|
Dip
|
Mw
|
sigma
|
pKa
|
logIGC50
|
logkb
|
ani
|
0.90
|
-8.61
|
0.42
|
0.120
|
56.38
|
1.5833
|
93.13
|
-0.16
|
4.58
|
0.109
|
-12.68
|
CH3a
|
1.40
|
-8.57
|
0.42
|
0.170
|
70.05
|
1.4153
|
107.16
|
-0.23
|
4.75
|
-0.280
|
-13.77
|
OCHa
|
0.95
|
-8.69
|
0.26
|
0.260
|
73.75
|
2.3423
|
123.15
|
-0.04
|
4.26
|
0.085
|
-14.30
|
Cla
|
1.88
|
-8.76
|
0.12
|
0.175
|
63.38
|
2.6026
|
127.57
|
0.21
|
3.51
|
0.092
|
-13.64
|
Bra
|
2.10
|
-8.83
|
-0.01
|
0.185
|
71.50
|
2.7165
|
172.02
|
0.23
|
3.43
|
0.517
|
-13.43
|
CNa
|
1.05
|
-9.03
|
-0.51
|
0.320
|
61.08
|
4.4301
|
118.14
|
0.40
|
2.79
|
-0.465
|
-15.67
|
NO2a
|
1.37
|
-9.28
|
-1.06
|
0.259
|
73.18
|
6.3025
|
138.13
|
0.55
|
2.45
|
0.026
|
-14.92
|
phe
|
1.48
|
-9.17
|
0.29
|
0.120
|
53.88
|
1.2338
|
89.07
|
-0.16
|
9.92
|
-0.241
|
-11.16
|
CH3p
|
2.12
|
-8.95
|
0.33
|
0.170
|
67.55
|
1.3602
|
108.14
|
-0.31
|
10.10
|
-0.162
|
-11.33
|
OCHp
|
1.57
|
-9.11
|
0.17
|
0.260
|
71.25
|
2.4059
|
124.14
|
-0.32
|
10.20
|
-0.143
|
-12.70
|
Clp
|
2.48
|
-9.01
|
0.05
|
0.175
|
65.88
|
1.4767
|
128.56
|
0.11
|
9.38
|
0.402
|
-11.77
|
Brp
|
2.63
|
-9.31
|
-0.03
|
0.185
|
69.00
|
1.5930
|
173.01
|
0.12
|
9.45
|
0.500
|
-11.80
|
CNp
|
1.60
|
-9.56
|
-0.54
|
0.320
|
69.58
|
3.3106
|
119.12
|
0.84
|
7.96
|
0.516
|
-13.82
|
NO2p
|
1.85
|
-10.71
|
-1.08
|
0.259
|
70.68
|
5.2640
|
139.11
|
1.08
|
7.15
|
1.420
|
-13.00
|
ACp
|
1.45
|
-9.45
|
-0.40
|
0.250
|
78.25
|
3.8245
|
136.15
|
0.34
|
8.05
|
-0.093
|
-12.51
|
This data file in DIF format (qsabr.dif) and
in MS-Excel format (qsabr.xls).
Last updated: March 15, 2001 |
