### Model # 856

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,820
q2 | 0,752
#chemicals | 143
Model | Model # 856

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 3,2355 | 1,0382
knotpv | Difference between chi valence cluster-3 and chi valence path/cluster-4. | 0,3720 | 0,2331
SsaaC_acnt | Count of ( saaC ) (SsaaC_acnt) | 0,0768 | 0,0762
SdsssP_acnt | Count of (dsssP ) (SdsssP_acnt) | 1,8963 | 0,6111
iddem | Mean information content on the distance degree equality | 0,4348 | 0,2537
MDEC44 | Molecular distance edge between all quaternary carbons | 2,6325 | 1,3144
BELp4 | Lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities | -0,7652 | 0,7455
MATS5v | Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes | 0,6527 | 0,2886
MATS8v | Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes | 0,6372 | 0,2686
GATS3m | Geary autocorrelation - lag 3 / weighted by atomic masses | 0,6155 | 0,4423
GATS4m | Geary autocorrelation - lag 4 / weighted by atomic masses | -1,4746 | 0,5227
GATS4p | Geary autocorrelation - lag 4 / weighted by atomic polarizabilities | 0,8990 | 0,5670
XLOGP | Wang octanol water partition coefficient | 0,3032 | 0,0720
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | -0,2627 | 0,2414
-CH< [aliphatic attach] | -CH< [aliphatic attach] fragment count | -0,2650 | 0,1941
-F [aromatic attach] | -F [aromatic attach] fragment count | 0,9663 | 0,6035
-N< [aromatic attach] | -N< [aromatic attach] fragment count | 1,6521 | 0,7286
-C(=O)- [nitrogen, aliphatic attach] | -C(=O)- [nitrogen, aliphatic attach] fragment count | -0,4276 | 0,3951
-C(=O)O- [aromatic attach] | -C(=O)O- [aromatic attach] fragment count | -0,3838 | 0,3235
P=S | P=S fragment count | 1,0812 | 0,6208

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = 0,3720×(knotpv) + 0,0768×(SsaaC_acnt) + 1,8963×(SdsssP_acnt) + 0,4348×(iddem) + 2,6325×(MDEC44) - 0,7652×(BELp4) + 0,6527×(MATS5v) + 0,6372×(MATS8v) + 0,6155×(GATS3m) - 1,4746×(GATS4m) + 0,8990×(GATS4p) + 0,3032×(XLOGP) - 0,2627×(-CH3 [aromatic attach]) - 0,2650×(-CH< [aliphatic attach]) + 0,9663×(-F [aromatic attach]) + 1,6521×(-N< [aromatic attach]) - 0,4276×(-C(=O)- [nitrogen, aliphatic attach]) - 0,3838×(-C(=O)O- [aromatic attach]) + 1,0812×(P=S) + 3,2355

Model 856 fit results by chemical Model 856 training set descriptors