### Model # 859

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,756
q2 | 0,687
#chemicals | 207
Model | Model # 859

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 4,4051 | 0,4019
StN | Sum of ( tN ) E-States (StN) | 0,1659 | 0,0580
SssCH2_acnt | Count of ( – CH2 – ) (SssCH2_acnt) | -0,0989 | 0,0389
SssssC_acnt | Count of ( > C < ) (SssssC_acnt) | 0,2242 | 0,1120
SsNH2_acnt | Count of ( – NH2 ) (SsNH2_acnt) | 0,3090 | 0,2621
SdsssP_acnt | Count of (dsssP ) (SdsssP_acnt) | 2,7566 | 0,3901
nR03 | Number of 3-membered rings | 1,6948 | 0,5464
MATS3m | Moran autocorrelation - lag 3 / weighted by atomic masses | -1,2107 | 0,6476
MATS1v | Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes | 0,7648 | 0,5091
MATS5v | Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes | 0,3745 | 0,3377
MATS4p | Moran autocorrelation - lag 4 / weighted by atomic polarizabilities | -0,6325 | 0,5742
MATS8p | Moran autocorrelation - lag 8 / weighted by atomic polarizabilities | 0,4028 | 0,2402
GATS4m | Geary autocorrelation - lag 4 / weighted by atomic masses | -1,0566 | 0,3045
XLOGP | Wang octanol water partition coefficient | 0,3881 | 0,0675
>C= [aromatic attach] | >C= [aromatic attach] fragment count | -0,4957 | 0,4491
-O- [aromatic attach] | -O- [aromatic attach] fragment count | 0,4978 | 0,1900
-O- [sulfur attach] | -O- [sulfur attach] fragment count | 0,9096 | 0,5542
-O- (epoxide) | -O- (epoxide) fragment count | -1,1742 | 0,9391
-COOH [aliphatic attach] | -COOH [aliphatic attach] fragment count | -0,6562 | 0,5012
-C(=O)O- [nitrogen attach] | -C(=O)O- [nitrogen attach] fragment count | 0,7309 | 0,4458

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = 0,1659×(StN) - 0,0989×(SssCH2_acnt) + 0,2242×(SssssC_acnt) + 0,3090×(SsNH2_acnt) + 2,7566×(SdsssP_acnt) + 1,6948×(nR03) - 1,2107×(MATS3m) + 0,7648×(MATS1v) + 0,3745×(MATS5v) - 0,6325×(MATS4p) + 0,4028×(MATS8p) - 1,0566×(GATS4m) + 0,3881×(XLOGP) - 0,4957×(>C= [aromatic attach]) + 0,4978×(-O- [aromatic attach]) + 0,9096×(-O- [sulfur attach]) - 1,1742×(-O- (epoxide)) - 0,6562×(-COOH [aliphatic attach]) + 0,7309×(-C(=O)O- [nitrogen attach]) + 4,4051

Model 859 fit results by chemical Model 859 training set descriptors