### Reactivity Model

Parameter | Value
--- | ---
Endpoint | Fathead minnow LC50 (96 hr)
r2 | 0,803
q2 | 0,690
#chemicals | 62
Model | Reactivity Model

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 3,0111 | 0,7001
knotpv | Difference between chi valence cluster-3 and chi valence path/cluster-4. | -0,3470 | 0,3341
SaaN_acnt | Count of ( aaN ) (SaaN_acnt) | -0,8441 | 0,7539
Hmax | Maximum hydrogen E-State value in molecule. | 0,4384 | 0,2996
iddem | Mean information content on the distance degree equality | -0,6700 | 0,2884
nDB | Number of double bonds | 0,5221 | 0,2152
ATS5p | Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities | 0,2901 | 0,2576
MATS3e | Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities | -0,4052 | 0,2962
MATS1p | Moran autocorrelation - lag 1 / weighted by atomic polarizabilities | -1,1646 | 0,5997
GATS7e | Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities | -0,5572 | 0,4090
ALOGP | Ghose-Crippen octanol water coefficient | 0,8439 | 0,2495
-CH< [aliphatic attach] | -CH< [aliphatic attach] fragment count | -0,3637 | 0,3594
-C#N [aliphatic attach] | -C#N [aliphatic attach] fragment count | 2,2047 | 0,7320

* value for 90% confidence interval

Model equation:
Fathead minnow LC50 (96 hr) = -0,3470×(knotpv) - 0,8441×(SaaN_acnt) + 0,4384×(Hmax) - 0,6700×(iddem) + 0,5221×(nDB) + 0,2901×(ATS5p) - 0,4052×(MATS3e) - 1,1646×(MATS1p) - 0,5572×(GATS7e) + 0,8439×(ALOGP) - 0,3637×(-CH< [aliphatic attach]) + 2,2047×(-C#N [aliphatic attach]) + 3,0111

Reactivity LC50 fit results by chemical Reactivity LC50 training set descriptors