76543210 20 10 0 PositiveNegativeHuman growth retardation - H-bond acceptor 20 10 0 PositiveNegativeHuman death - H-bond acceptor H-bond acceptor... 20 10 0 PositiveNegativeHuman growth
Trang 1Appendix I Physicochemical Parameter Histograms
600500
400300
200100
6005004003002001000
Trang 26005004003002001000
PositiveNegative
6005004003002001000
Trang 3Molecular volume
Trang 4PositiveNegative
50045040035030025020015010050
876543210
Human developmental toxicants - density
Density
Trang 51.521.441.361.281.201.121.040.960.880.80
876543210
Human growth retardation - density
876543210
Human death - density
1.521.441.361.281.201.121.040.960.880.80
876543210
Human malformation - density
Density
Trang 61.521.44
876543210
Human functional deficit - density
1.361.281.201.121.040.960.880.80
Density
7006005004003002001000
9876543210
Human developmental toxicants - surface area
9876543210
Human growth retardation - surface area
Trang 79876543210
7006005004003002001000
9876543210
Human malformation - surface area
7006005004003002001000
9876543210
Human functional deficit - surface area
PositiveNegative
Surface area
Trang 86420
Trang 96420
2010
0
876543210
Trang 100
876543210
HLB
2010
0
876543210
PositiveNegative
0
876543210
PositiveNegativeHuman malformation - HLB
HLB
Trang 110
876543210
HLB
PositiveNegativeHuman functional deficit - HLB
4030
4030
Solubility parameter
Trang 12Solubility parameter
Trang 1315
876543210
Human developmental toxicants - dispersion
15
876543210
PositiveNegativeHuman growth retardation - dispersion
15
876543210
Human death - dispersion
PositiveNegative
Dispersion
Trang 1415
876543210
PositiveNegative
DispersionHuman malformation - dispersion
2520
15
876543210
PositiveNegative
DispersionHuman functional deficit - dispersion
1614121086420
Trang 1510
5
0
PositiveNegativeHuman growth retardation - polarity
10
5
0
PositiveNegative
PolarityHuman death - polarity
1614121086420
Polarity
Trang 1610
5
0
PositiveNegative
PolarityHuman functional deficit - polarity
3020
100
100
10
5
0
PositiveNegativeHuman growth retardation - hydrogen bonding
Hydrogen bonding
Trang 17100
10
5
0
PositiveNegative
Hydrogen bondingHuman death - hydrogen bonding
3020
100
10
5
0
PositiveNegative
100
Hydrogen bonding
Trang 1876543210
20
10
0
PositiveNegativeHuman growth retardation - H-bond acceptor
20
10
0
PositiveNegativeHuman death - H-bond acceptor
H-bond acceptor
Trang 1920
10
0
PositiveNegative
H-bond acceptorHuman malformation - H-bond acceptor
76543210
20
10
0
PositiveNegative
H-bond acceptorHuman functional deficit - H-bond acceptor
4.54.03.53.02.52.01.51.00.50.0
Trang 2020
10
0
PositiveNegativeHuman growth retardation - H-bond donor
20
10
0
PositiveNegative
H-bond donor
Trang 21H-bond donor
1009080706050403020100
876543210
Human developmental toxicants - % hydrophilic surface area
876543210
Human growth retardation - % hydrophilic surface area
PositiveNegative
Trang 22876543210
PositiveNegative
% Hydrophilic surface areaHuman death -% hydrophilic surface area
1009080706050403020100
876543210
PositiveNegative
% Hydrophilic surface areaHuman malformation - % hydrophilic surface area
1009080706050403020100
876543210
PositiveNegative
Human functional deficit - % hydrophilic surface area
% Hydrophilic surface area
Trang 23160140120100806040200
Human death - MR
Trang 24160140120100806040200
Trang 25Water solubility
105
Water solubility
Trang 26Hydrophilic surface area
Human growth retardation - hydrophilic surface area
Trang 27Hydrophilic surface area
Trang 281000
1000
Polar surface area
Trang 291000
20
10
0
PositiveNegative
Human malformation - polar surface area
Polar surface area
300200
1000
Trang 305
0
PositiveNegativeHuman growth retardation - HOMO
−12.5 −12.0 −11.5 −11.0 −10.5 −10.0 −9.5 −9.0 −8.5 −8.0 −7.5
Trang 315
0
PositiveNegative
3210
Trang 32LUMOHuman malformation - LUMO
3210
Trang 3310
5
0
NegativePositive
DipoleHuman growth retardation - dipole
876543210
10
5
0
NegativePositive
Trang 34Dipole
876543210
10
5
0
NegativePositiveHuman functional deficit - dipole
Dipole
Trang 35Appendix II Topological Parameter Histograms
3020
100
89
76543210
x0
Human developmental toxicants - x0
PositiveNegative
3020
100
9876543210
x0
Human growth retardation - x0
Trang 36100
9876543210
x0
Human death - x0
PositiveNegative
3020
100
9876543210
x0
Human malformation - x0
PositiveNegative
3020
100
9876543210
x0
Human functional deficit - x0
PositiveNegative
Trang 372018161412108642
Trang 382018161412108642
20181614121086420
Trang 3920181614121086420
20181614121086420
Trang 40181614121086420
Trang 41181614121086420
181614121086420
Trang 42181614121086420
Trang 43181614121086420
1510
50
876543210
xp5
Human developmental toxicants - xp5
Trang 4450
876543210
xp5
Human growth retardation - xp5
PositiveNegative
1510
50
876543210
xp5
Human death - xp5
PositiveNegative
1510
50
876543210
xp5
Human malformation - xp5
PositiveNegative
Trang 4550
876543210
xp5
Human functional deficit - xp5
PositiveNegative
105
Trang 46105
105
xp6
Trang 479876543210
Trang 489876543210
76543210
Trang 4976543210
76543210
Trang 505.04.54.03.53.02.52.01.51.00.50.0
Human developmental toxicants - xp9
Human growth retardation - xp9
5.04.54.03.53.02.52.01.51.00.50.0
Trang 515.04.54.03.53.02.52.01.51.00.50.0
20
10
0
PositiveNegative
20
10
0
PositiveNegative
Trang 5221
21
21
xp10
Trang 5321
21
0
876543210
Human developmental toxicants - xv0
xv0
Trang 540
876543210
xv0
PositiveNegativeHuman growth retardation - xv0
2010
0
876543210
xv0
PositiveNegativeHuman death - xv0
2010
0
876543210
xv0
PositiveNegative
Human malformation - xv0
Trang 550
876543210
15.013.512.010.59.07.56.04.53.01.50.0
Trang 5615.013.512.010.59.07.56.04.53.01.50.0
15.013.512.010.59.07.56.04.53.01.50.0
Trang 5750
876543210
50
876543210
xv2
PositiveNegativeHuman growth retardation - xv2
1510
50
876543210
xv2
PositiveNegativeHuman death - xv2
Trang 5850
876543210
1510
50
876543210
xv2
PositiveNegative
Trang 59109876543210
109876543210
Human malformation - xvp3
Trang 60876543210
Trang 61876543210
876543210
Trang 626543210
Trang 636543210
4.54.03.53.02.52.01.51.00.50.0
Trang 644.54.03.53.02.52.01.51.00.50.0
4.54.03.53.02.52.01.51.00.50.0
Human malformation - xvp6
Trang 6532
10
10
Trang 6610
10
32
10
Trang 67Human death - xvp8
Trang 6821
1.501.351.201.050.900.750.600.450.300.150.00
Trang 691.501.351.201.050.900.750.600.450.300.150.00
1.501.351.201.050.900.750.600.450.300.150.00
Trang 700.90.80.70.60.50.40.30.20.10.0
Trang 710.90.80.70.60.50.40.30.20.10.0
0.90.80.70.60.50.40.30.20.10.0
Trang 72876543210
k0
Human developmental toxicants - k0
80706050403020100
876543210
k0
Human growth retardation - k0
PositiveNegative
80706050403020100
876543210
k0
Human death - k0
PositiveNegative
Trang 73876543210
k0
Human malformation - k0
PositiveNegative
80706050403020100
876543210
k0
Human functional deficit - k0
PositiveNegative
4030
2010
Trang 742010
4030
2010
4030
2010
Trang 752010
1510
50
50
Trang 7650
1510
50
1510
50
Trang 7750
1510
50
Trang 7810 155
1510
50
3530252015105
Trang 7910
5
0
PositiveNegativeHuman growth retardation - ka1
ka1
35302520151050
10
5
0
PositiveNegativeHuman death - ka1
10
5
0
PositiveNegative
ka1Human malformation - ka1
Trang 801510
50
876543210
Human developmental toxicants - ka2
50
876543210
PositiveNegativeHuman growth retardation - ka2
ka2
Trang 8150
876543210
PositiveNegativeHuman death - ka2
50
876543210
PositiveNegativeHuman malformation - ka2
50
876543210
PositiveNegativeHuman functional deficit - ka2
ka2
Trang 8250
50
10
5
0
PositiveNegativeHuman growth retardation - ka3
50
10
5
0
PositiveNegativeHuman death - ka3
ka3
Trang 8350
ka3
1510
50
10
5
0
PositiveNegativeHuman functional deficit - ka3
ka3
Trang 84Appendix III Description of Contents of Accompanying CD
Individual MDL MOL files of three-dimensional chemical structures MDL SDF file with three-dimensional structures, biological activities (human/animal), dosage/route/timing, calculated physicochemical/topological properties, SMILES codes, CAS registry numbers
Excel XLS file identical to the SDF file without the three-dimensional chemical structures MDL MOL/SDF files can be viewed by appropriate computational chemistry software (e.g., RasMol, Tripos, ChemOffice, etc.)