Chemistry Reference
In-Depth Information
TABLE 5.20
QCARs with Less Numerous Physicochemical Properties Used to Predict Cation Toxicity
Reference
Test Substances
QCARs
r
2
s
p
n
Biesinger and Christensen
(1972)
Ba
2+
, Ca
2+
, Co
2+
, Cu
2+
, K
+
, Mg
2+
,
Mn
2+
, Na
+
, Ni
2+
, Sr
2+
, Zn
2+
pM = 1.6 log K
eq
- 1.9
0.55
< 0.01
11
Reference
Test substance(s)
QCARs
r
2
MSE
AIC
McCloskey et al. (1996)
Ag
+
, Ba
2+
, Ca
2+
, Cd
2+
, Co
2+
, Cr
3+
, Cs
+
,
Cu
2+
, Fe
3+
, Hg
2+
, K
+
, La
3+
, Li
+
, Mg
2+
,
Mn
2+
, Na
+
, Ni
2+
, Pb
2+
, Sr
2+
, Zn
2+
0.64
1.560
77.74
20
A
2
Log EC50 = 5.59 − 1.40
X
r
m
(
)
Log EC50 = 2.51 + 0.51(|log
K
OH
|)
0.56
1.716
82.44
20
B
0.81
1.161
65.48
20
D
Log EC50 = 1.48 − 1.00
X
r
(
2
)
+ 0.32(|log
K
OH
|)
0.70
1.464
75.28
20
F
(
2
)
Log EC50 = 6.36 − 1.39
X
r
m
− 0.16(Z
2
/r)
Newman and McCloskey
(1996)
Ca
2+
, Cd
2+
, Cu
2+
, Hg
2+
, Mg
2+
, Mn
2+
,
Ni
2+
, Pb
2+
, Zn
2+
Log EC50 = −16.65 + 1.87(|log
K
OH
|)
Log EC50 = 5.71 − 1.56
X
r
m
0.93
0.34
0.82
0.75
1.534
4.595
2.403
2.845
35.13
66.44
45.26
49.87
9
9
9
9
B
A
( )
Log EC50 = −0.55 + 1.44(Δβ)
Log EC50 = 12.59 − 0.78(Log-K
so
MOH)
0.35
0.85
4.926
2.381
66.42
44.64
9
9
F
Log EC50 = 1.70 − 1.62
X
r
( )
+ 0.690(Z
2
/r)
Log EC50 = −5.22 + 1.36(Δβ) + 0.98(Z
2
/r)
Sauvant et al. (1997)
Ba
2+
, Cd
2+
, Co
2+
, Cr
3+
, Cu
2+
, Fe
3+
,
Ge
4+
, Hg
2+
, Mn
3+
, Nb
5+
, Pb
2+
, Sb
3+
,
Sn
4+
, Ti
4+
, V
5+
, Zn
2+
RNA: logIC
50
= 2.012 - 0.226IP(
eV
)
MTT: logIC
50
= 7.024 - 0.796IP(
eV
)
NRI: logIC
50
= 7.641 -0.847IP(
eV
)
CB: logIC
50
= 7.814 - 0.859IP(
eV
)
CGR: logIC
50
= 5.375 - 0.566IP(
eV
)
DTP: logIC
50
= 2.988 - 0.303IP(
eV
)
0.397
0.340
0.270
0.321
0.141
0.278
0.01
0.02
0.04
0.02
0.15
0.04
16
16
16
16
16
16
C
C
C
C
C
C
(
Continued
)
