QSARs for Predicting Cation Toxicity, Bioconcentration, Biosorption, and Binding - Fundamental QSARs for Metal Ions - page 160

TABLE 5.1
References from Walker et al. (2003) That Provided QSARs

Reference QSARs

Biesinger and Christensen (1972) pM = −3 + 5 X AR

pM = −1.9 + 1.6 log K eq
pM = 2.5 + 0.13 pK sp

Jones and Vaughn (1978) LD 50 = −1.706 + 11.35σ p

LD 50 = −2.999 + 18.79σ p
LogLD 50 = −1.95 + 18.76σ p
LogLD 50 = −1.64 + 9.94σ p

Kaiser (1980) pTm = 11.63(±0.09) + 4.87(±0.17)log(AN/ΔIP) − 4.29(±0.14)ΔE 0

pTm = 4.80(±0.32) + 6.15(±0.45)log(AN/ΔIP) − 3.11(±0.32)ΔE 0

Williams and Turner (1981)

logLD 50 = − 2.30 + 14.1σ p r 2 = 0.656; no other statistics provided

Williams et al. (1982) Mouse

logLD 50 = − 1.71 + 9.56σ p r 2 = 0.360, sd = 0.574, p = 0.05, n = 14

Williams et al. (1982) Drosophila

logLC 50 = 0.0993 + 9.77σ p r 2 = 0.503, sd = 9.404, p = 0.02, n = 11

Jacobson et al. (1983) Drosophila

logLC 50 = 0.109 + 9.74σ p r 2 = 0.494, sd = 0.409, p = 0.02, n = 11

Turner et al. (1983) Mouse

logLD 50 = − 3.35 + 23.1σ p r 2 = 0.879, sd = 0.228, p = 0.001, n = 8
logLD 50 = − 2.56 + 15.0σ p r 2 = 0.588, sd = 0.518, p = 0.01, n = 11
logLD 50 = − 1.71 + 9.56σ p r 2 = 0. 360, sd = 0.574, p = 0.05, n = 14

Tan et al. (1984) CHO cells

logCE 50 = − 0.28 + 24.1σ p r 2 = 0.449, sd = 1.1, p = 0.05, n = 11

Turner et al. (1985) Mouse

logLD 50 = − 3.35 + 23.1σ p r 2 = 0.879, sd = 0.228, p = 0.001, n = 8

Kaiser (1985)

pT = −0.0004 + 2.47 log(AN/ΔIP) − 1.17ΔE 0
pT = 13.94 + 5.57 log(AN/ΔIP) − 6.65ΔE 0
pT = 6.38 + 2.39 log(AN/ΔIP) − 3.06ΔE 0

Babich et al. (1986)

NR 50 = 0.01 + 31.9σ p r 2 = 0.826

Magwood and George (1996)

NR 50 = − 0.45 + 18.9σ p r 2 = 0.865

McCloskey et al. (1996)

Log EC50 = 0.14 + 1.62(ΔE 0 )
Log EC50 = 5.59 − 1.40 X r
m

( )
Log EC50 = 2.51 + 0.51(|log K OH |)
Log EC50 = −3.25 + 39.95(σ p )
Log EC50 = 0.95 − 0.19(AN/ΔIP) + 1.73(ΔE 0 )
Log EC50 = 1.30 − 2.03(log AN/ΔIP) + 1.64(ΔE 0 )
Log EC50 = 1.48 − 1.00 X r

( ) + 0.32(|log K OH |)

2

( ) − 0.16(Z 2 /r)

Log EC50 = 6.36 − 1.39 X r

2

Newman and McCloskey (1996) Log EC50 = −16.65 + 1.87(|log K OH |)

Log EC50 = −1.42 + 2.10(ΔE 0 )
Log EC50 = 5.71 − 1.56 X r
m

( )
Log EC50 = −0.55 + 1.44(Δβ)
Log EC50 = 12.59 − 0.78(Log-K so MOH)
Log EC50 = 12.87 − 110.9(σ p )
Log EC50 = 4.79 − 1.04(AN/ΔIP) + 0.83(ΔE 0 )
Log EC50 = 7.03 − 11.99(log AN/ΔIP) + 0.78(ΔE 0 )
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)