Chemistry Reference
In-Depth Information
TABLE 5.20 (
Continued
)
QCARs with Less Numerous Physicochemical Properties Used to Predict Cation Toxicity
Reference
Test Substances
QCARs
adj. r
2
p
AIC
n
pTCO
2
= 0.05(±0.01)
E
PSS
+ 2.07(±0.35)
0.69
0.26
13.10
8
pTCO
2
= 0.08(±0.02) µ
(g)
+ 3.18(±0.45)
0.82
0.31
27.11
8
pTCO
2
= 0.22(±0.07) µ
(aq)
+ 2.72(±0.60)
0.62
0.45
9.70
8
Ag
+
, Cd
2+
, Co
2+
, Cr
3+
, Cu
2+
, Ni
2+
,
Zn
2+
pTO
2
-labile = 0.27(±0.05)
a
µ
aq
+ 3.70(±0.47)
0.84
0.34
26.26
7
pTO
2
-labile = 0.06(±0.01)
E
PSS
+ 2.71(±0.27)
0.86
0.32
30.52
7
pTO
2
-labile = −0.15(±0.05)
Z
2
/
r
+ 2.29(±0.33)
0.69
0.47
11.02
7
E
pTO
2
-labile = 0.08(±0.02)
E
HOMO(g)
+ 3.93(±0.80)
0.68
0.48
10.61
7
pTO
2
-labile = 0.07(±0.02)
E
LUMO(g)
+ 3.06(±0.45)
0.76
0.41
16.01
7
pTO
2
-labile = 0.09(±0.02) µ
(q)
+ 3.75(±0.52)
0.82
0.36
22.65
7
Cd
2+
, Co
2+
, Cu
2+
, Ni
2+
, Zn
2+
pTO
2
-labile = 0.23 (±0.04)
E
PSS
+ 5.82 (±0.89)
0.89
0.17
25.03
5
Ag
+
, Cd
2+
, Co
2+
, Cr
3+
, Cu
2+
, Ni
2+
,
Zn
2+
pTCO
2
-labile = 0.26 (±0.07) µ
aq
+ 3.41 (±0.58)
0.76
0.42
15.43
7
pTCO
2
-labile = 0.06 (±0.01)
E
PSS
+ 2.48 (±0.33)
0.79
0.39
19.23
7
pTCO
2
-labile = −0.15 (±0.05)
Z
2
/
r
+ 2.06 (±0.37)
0.61
0.53
7.68
7
E
pTCO
2
-labile = 0.08 (±0.02)
E
HOMO(g)
+ 3.74 (±0.82)
0.67
0.49
10.60
7
pTCO
2
-labile = 0.07 (±0.02)
E
LUMO(g)
+ 2.80 (±0.52)
0.68
0.48
10.74
7
pTCO
2
-labile = 0.08 (±0.02) µ
(q)
+ 3.50 (±0.59)
0.76
0.41
16.28
7
Cd
2+
, Co
2+
, Cu
2+
, Ni
2+
, Zn
2+
pTCO
2
-labile = 0.23 (±0.07)
E
PSS
+ 5.68 (±1.45)
0.76
0.27
9.69
5
Ag
+
, Cd
2+
, Co
2+
, Cr
3+
, Cu
2+
, Hg
2+
,
Ni
2+
, Zn
2+
pTO
2
= 0.08 (±0.01)
a
E
HOMO(g)
+ 0.75 (±0.24) Δ
E
0
+
3.16 (±0.35)
0.95
0.17
46.30
8
pTO
2
= 0.037 (±0.009)
E
PSS
+ 0.002 (±0.00) ESE +
1.06 (±0.39)
0.93
0.20
34.44
8
pTO
2
= −0.07 (±0.01)
IP
+ 0.04 (±0.01) ESE +
1.66 (±0.46)
0.95
0.18
44.28
8
