Chemistry Reference
In-Depth Information
TABLE 5.4 (
Continued
)
QSARs from 2004-2011 References
Reference
Endpoint
QSAR
Toxicity to sunflower seeds (
Helianthus annuus
F.1. Sunspot) for dN-metals
−logEC50 = 1.38 + 1.55 HELH
−logEC50 = 1.81 − 0.021 HEO
−logEC50 = −0.39 + 0.152 HEM
−logEC50 = 1.75 + 0.009 O-EO
−logEC50 = 1.49 + 0.004 O-EM
−logEC50 = 1.00 + 0.033 U-ELH
−logEC50 = 0.975 + 0.124 U-EO
−logEC50 = 2.06 - 0.012 U-EM
Roy et al. (2009)
Toxicity to the soil nematode,
Caenorhabditis
elegans
Calc.LC50 = −0.0181AN + 0.5272
Calc.LC50 = −7.1 × 10−04 ω + 0.2987
Sacan et al. (2009)
Toxicity to nitrifying bacteria
pTO
2
= −1.18(±0.14) Z + 3.47(±0.29)
pTO
2
= 0.07(±0.02)
E
LUMO(g)
+ 2.61(±0.38)
pTO
2
= 0.08(±0.01)
E
HOMO(g)
+ 3.74(±0.47)
pTO
2
= −0.10(±0.02)
IP
+ 2.87(±0.32)
pTO
2
= −0.14(±0.04) Z
2
/
r
+ 1.92(±0.25)
pTO
2
= 0.06(±0.01)
E
PSS
+ 2.28(±0.29)
pTO
2
= 0.08(±0.01) µ
(g)
+ 3.39(±0.32)
pTO
2
= 0.22(±0.06) µ
(aq)
+ 2.96(±0.52)
pTCO
2
= −1.17(±0.21) Z + 3.26(±0.43)
pTCO
2
= 0.06(±0.02)
E
LUMO(g)
+ 2.36(±0.47)
pTCO
2
= 0.08(±0.02)
E
HOMO(g)
+ 3.62(±0.51)
pTCO
2
= −0.09(±0.02)
IP
+ 2.63(±0.43)
pTCO
2
= −0.14(±0.04)
Z
2
/
r
+ 1.70(±0.30)
