### Model # 861

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,761
q2 | 0,713
#chemicals | 214
Model | Model # 861

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 4,9100 | 0,7111
SsaaC_acnt | Count of ( saaC ) (SsaaC_acnt) | 0,2817 | 0,0649
SaaaC_acnt | Count of ( aaaC ) (SaaaC_acnt) | 0,1024 | 0,1002
SsaaN_acnt | Count of ( saaN ) (SsaaN_acnt) | -0,8883 | 0,5757
SdsssP_acnt | Count of (dsssP ) (SdsssP_acnt) | 3,1873 | 0,4337
Hmax | Maximum hydrogen E-State value in molecule. | -0,2790 | 0,2406
MDEC14 | Molecular distance edge between all primary and quaternary carbons | 0,1515 | 0,0880
MATS3m | Moran autocorrelation - lag 3 / weighted by atomic masses | -0,9831 | 0,6615
MATS5v | Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes | 0,5118 | 0,2833
MATS8p | Moran autocorrelation - lag 8 / weighted by atomic polarizabilities | 0,2896 | 0,2352
GATS4m | Geary autocorrelation - lag 4 / weighted by atomic masses | -0,7496 | 0,2784
GATS1p | Geary autocorrelation - lag 1 / weighted by atomic polarizabilities | -0,7659 | 0,3762
SRW07 | Self-returning walk count of order 7 | 0,0022 | 0,0006
XLOGP | Wang octanol water partition coefficient | 0,2368 | 0,0455
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | -0,3192 | 0,2326
-O- [sulfur attach] | -O- [sulfur attach] fragment count | 1,0340 | 0,5469
-C#N [aliphatic attach] | -C#N [aliphatic attach] fragment count | 2,1650 | 0,6111
-COOH [aliphatic attach] | -COOH [aliphatic attach] fragment count | -0,5599 | 0,5121
-C(=O)O- [nitrogen attach] | -C(=O)O- [nitrogen attach] fragment count | 0,9352 | 0,4403

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = 0,2817×(SsaaC_acnt) + 0,1024×(SaaaC_acnt) - 0,8883×(SsaaN_acnt) + 3,1873×(SdsssP_acnt) - 0,2790×(Hmax) + 0,1515×(MDEC14) - 0,9831×(MATS3m) + 0,5118×(MATS5v) + 0,2896×(MATS8p) - 0,7496×(GATS4m) - 0,7659×(GATS1p) + 0,0022×(SRW07) + 0,2368×(XLOGP) - 0,3192×(-CH3 [aromatic attach]) + 1,0340×(-O- [sulfur attach]) + 2,1650×(-C#N [aliphatic attach]) - 0,5599×(-COOH [aliphatic attach]) + 0,9352×(-C(=O)O- [nitrogen attach]) + 4,9100

Model 861 fit results by chemical Model 861 training set descriptors