Chemistry Reference
In-Depth Information
APPENDIX 8.1: SAS BACTERIAL BIOLUMINESCENCE
EC
50
QICAR DATA SET
/* This code models ion characteristics against all metals */
/* from Microtox toxicity data - Ba included - McCloskey */
/* et al. 1996 COVAL is covalence index which reflects the */
/* tendency to form covalent bonds with soft ligands such */
/* as sulfur. It is the eletronegativity squared times the */
/* radius. ION is Z squared/radius. It is the polarizing */
/* power or the energy of the metal ion during */
/* electrostatic interaction with a ligand, SOFT is sigma */
/* sub p or the softness index. It reflects the tendency */
/* for the outer electron shell to deform (polarizability) */
/* and the ion's tendency to share electrons with ligands. */
/* ANIP reflects the ionization potential (IP) and inertia */
/* or size (AN). LGANZIP is the log of ANIP that */
/* Kaiser (1980) preferred to ANIP. DELE this the absolute */
/* difference between the electrochemical potential of the */
/* ion and its first stable reduced state which is a */
/* measure of the ion's ability to change electronic state. */
/* HYD is the absolute value of the log of the first */
/* hydrolysis constant which reflects the ion's affinity */
/* to intermediate ligands such as oxygen donor atoms. The */
/* TOTLEC is the log (base 10) of the EC50 at 15 minutes */
/* exposure and expressed as total dissolved metal, not the */
/* free ion. This also includes Hg for which the chloride */
/* species are not considered. Note that SOFTCON was added */
/* as a potentially better softness index. It is the */
/* computed softness index Sigma Con Comp from */
/* Kinraide 2009 Env. Tox. Chem. 28:525-533, Table 2. */
OPTIONS PS =
58
;
DATA
REVIEW;
INPUT METAL $ COVAL ION SOFT ANIP LGANIP DELE HYD TOTLEC
SOFTCON @@;
CARDS;
HG1+ 4.08 3.92 0.065 9.62 0.983 0.91 3.40 -0.037 1.16
CA2+ 1.00 4.00 0.181 3.47 0.540 2.76 12.7 4.976 -0.99
CD2+ 2.71 4.21 0.081 6.07 0.783 0.40 10.1 1.424 0.17
CU2+ 2.64 5.48 0.104 2.31 0.364 0.16 8.00 0.208 0.65
MG2+ 1.24 5.56 0.167 1.62 0.210 2.38 11.6 4.941 -1.02
MN2+ 1.99 4.82 0.125 3.05 0.484 1.03 10.6 3.196 -0.20
NI2+ 2.52 5.80 0.126 2.66 0.425 0.23 9.90 2.753 0.29
PB2+ 6.41 3.39 0.131 10.8 1.033 0.13 7.70 0.061 0.46
ZN2+ 2.04 5.33 0.115 3.50 0.544 0.76 9.00 1.547 -0.09
CO2+ 2.65 5.33 0.130 2.94 0.468 0.28 9.70 2.942 0.27
CR3+ 1.71 14.5 0.107 1.66 0.220 0.41 4.00 2.265 0.02
FE3+ 2.18 13.9 0.103 1.80 0.255 0.77 2.20 2.009 0.34
CS1+ 1.06 0.59 0.218 14.1 1.149 2.92 14.9 5.606 -0.63
K1+ 0.93 0.72 0.232 4.38 0.641 2.92 14.5 5.796 -0.73
SR2+ 1.02 3.54 0.174 7.12 0.852 2.89 13.2 5.372 -0.88
