Chemistry Reference
In-Depth Information
TABLE 5.11
Enache et al. (2000) QCARs and Enache et al. (2003) QCAR for predicting cation toxicity using atomic number,
atomic weight, ionization potential differential and standard reduction-oxidation potential
Test substance(s)
Enache et al. (2000) QCARs
r
2
adj.
s
p
F
n
Cd
2+
, Co
2+
, Cr
3+
, Cr
6+
, Cu
2+
, Fe
3
, Hg
+
, Hg
2+
, Mn
2+
,
Ni
2
, V
3+
, Zn
2+
−(log Rrg
50
) = 8.57 − 7.26 X
AR
− 2.51 ΔE
0
+ 4.45 X
0.66
0.78
0.009
7.98
12
−(log Rrg
50
) = −1.36 − 1.53 ΔE
0
+ 1.20 X
2
r + 0.239 ΔIP
0.55
0.90
0.024
5.51
12
−(log Rrg
50
) = −0.74 + 0.0195 AW − 1.94 ΔE
0
+ 0.295 ΔIP
0.55
0.90
0.025
5.42
12
−(log Rrg
50
) = −1.07 + 0.0519 AN − 1.91 ΔE
0
+ 0.299ΔIP
0.54
0.90
0.026
5.36
12
−(log Rrg
50
) = −0.39 + 0.713 Z − 2.47 ΔE
0
+ 1.43 X
2
r
0.54
0.90
0.025
5.39
12
−(log Rrg
50
) = 0.58 + 0.250 Z/r − 2.41 ΔE
0
+ 1.35 X
2
r
0.51
0.93
0.033
4.84
12
Cd
2+
, Co
2+
, Cr
3+
, Cr
6+
, Fe
3
, Hg
+
, Hg2+ , Mn
2+
, Ni
2
,
V
3+
, Zn
2+
−(log Rrg
50
) = 12.2 − 8.54 XAR − 1.59 ΔE
0
− 3.04 X
0.81
0.49
0.002
15.06
11
−(log Rrg50) = −1.02 + 0.0187 AW − 1.10 ΔE0 + 0.264 ΔIP
0.73
0.59
0.006
10.04
11
−(log Rrg50) = −1.33 + 0.0498 AN − 1.07 ΔE0 + 0.268 ΔIP
0.72
0.60
0.007
9.65
11
Enache et al. (2003) QCAR
Ca
2+
, Cd
2+
, Co
2+
, Cu
2+
, K
1+
, Li
1+
, Mg
2+
, Mn
2+
, Na
1+
,
Ni
2+
, Zn
2+
−(log EC
50
) = −1.74 + 2.91 X
0.86
0.45
0.000
66.14
11
Rrg
50
is a 50% reduction of relative growth of outer leaves in cabbage,
Brassica oleracea
L. var.
capitata.
AN is the Atomic Number.
AW is the Atomic Weight.
ΔIP is the difference of the ionization potential in volts between its oxidation number (OX) and the next lower one (OX - 1).
ΔE
0
is the standard reduction-oxidation potential, also known as the absolute value of the electrochemical potential in volts between the ion with the oxidation
number OX and its first stable, reduced form.
X
AR
is the Allred-Rochow electronegativity.
X is the Pauling's electronegativity.
r is the crystal ionic radius.
Z is the ion charge.
