### Model # 852

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,810
q2 | 0,738
#chemicals | 89
Model | Model # 852

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 2,5967 | 1,6949
SdssC_acnt | Count of ( = C < ) (SdssC_acnt) | -0,4173 | 0,2013
SdsssP_acnt | Count of (dsssP ) (SdsssP_acnt) | 1,2780 | 0,6749
ivdem | Mean information content of the vertex degree equality | 1,7974 | 0,9996
MDEC12 | Molecular distance edge between all primary and secondary carbons | -0,1523 | 0,1000
MDEC44 | Molecular distance edge between all quaternary carbons | 2,3143 | 1,4744
MATS8p | Moran autocorrelation - lag 8 / weighted by atomic polarizabilities | 0,8253 | 0,3003
GATS5m | Geary autocorrelation - lag 5 / weighted by atomic masses | -0,5950 | 0,5357
GATS6m | Geary autocorrelation - lag 6 / weighted by atomic masses | -0,5242 | 0,3939
GATS7p | Geary autocorrelation - lag 7 / weighted by atomic polarizabilities | 0,2362 | 0,2273
XLOGP | Wang octanol water partition coefficient | 0,3664 | 0,1098
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | -0,3717 | 0,2957
-F [aromatic attach] | -F [aromatic attach] fragment count | 0,9670 | 0,7031
-N< [aromatic attach] | -N< [aromatic attach] fragment count | 1,6853 | 0,8258
P=S | P=S fragment count | 0,9195 | 0,6634

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = -0,4173×(SdssC_acnt) + 1,2780×(SdsssP_acnt) + 1,7974×(ivdem) - 0,1523×(MDEC12) + 2,3143×(MDEC44) + 0,8253×(MATS8p) - 0,5950×(GATS5m) - 0,5242×(GATS6m) + 0,2362×(GATS7p) + 0,3664×(XLOGP) - 0,3717×(-CH3 [aromatic attach]) + 0,9670×(-F [aromatic attach]) + 1,6853×(-N< [aromatic attach]) + 0,9195×(P=S) + 2,5967

Model 852 fit results by chemical Model 852 training set descriptors