### Model # 862

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,707
q2 | 0,656
#chemicals | 432
Model | Model # 862

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 0,9039 | 0,6882
SssCH2 | Sum of ( – CH2 – ) E-States (SssCH2) | -0,1098 | 0,0302
SddC | Sum of ( = C = ) E-States (SddC) | 0,5315 | 0,2260
StN | Sum of ( tN ) E-States (StN) | 0,1020 | 0,0418
SsNH2_acnt | Count of ( – NH2 ) (SsNH2_acnt) | 0,7574 | 0,2171
SdsssP_acnt | Count of (dsssP ) (SdsssP_acnt) | 1,0683 | 0,6658
SaaS_acnt | Count of ( aaS ) (SaaS_acnt) | -0,9442 | 0,4854
Qsv | Average of Qs and Qv | 0,6629 | 0,3714
MDEN12 | Molecular distance edge between all primary and secondary nitrogens | -0,3705 | 0,3269
BEHm1 | Highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses | 0,3299 | 0,1476
TIE | E-state topological parameter | -0,0008 | 0,0008
ATS5p | Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities | 0,1089 | 0,0820
MATS6m | Moran autocorrelation - lag 6 / weighted by atomic masses | -0,2993 | 0,2428
MATS4v | Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes | -0,2083 | 0,1938
MATS6v | Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes | 0,5849 | 0,2437
MATS8v | Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes | 0,4000 | 0,2629
GATS1p | Geary autocorrelation - lag 1 / weighted by atomic polarizabilities | -0,3492 | 0,2344
GATS3p | Geary autocorrelation - lag 3 / weighted by atomic polarizabilities | 0,3034 | 0,1682
SRW07 | Self-returning walk count of order 7 | 0,0014 | 0,0006
ALOGP | Ghose-Crippen octanol water coefficient | 0,5107 | 0,0592
=C [aliphatic attach] | =C [aliphatic attach] fragment count | 0,3600 | 0,1521
-O- [phosphorus attach] | -O- [phosphorus attach] fragment count | 0,8688 | 0,3389
-OH [aromatic attach] | -OH [aromatic attach] fragment count | 0,2668 | 0,2267
-CH=N | -CH=N fragment count | 1,0449 | 0,6211
-C(=O)O- [aliphatic attach] | -C(=O)O- [aliphatic attach] fragment count | 0,4000 | 0,2854
-C(=O)O- [nitrogen attach] | -C(=O)O- [nitrogen attach] fragment count | 0,9850 | 0,4133
-CCl3 [aliphatic attach] | -CCl3 [aliphatic attach] fragment count | 0,7305 | 0,5572

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = -0,1098×(SssCH2) + 0,5315×(SddC) + 0,1020×(StN) + 0,7574×(SsNH2_acnt) + 1,0683×(SdsssP_acnt) - 0,9442×(SaaS_acnt) + 0,6629×(Qsv) - 0,3705×(MDEN12) + 0,3299×(BEHm1) - 0,0008×(TIE) + 0,1089×(ATS5p) - 0,2993×(MATS6m) - 0,2083×(MATS4v) + 0,5849×(MATS6v) + 0,4000×(MATS8v) - 0,3492×(GATS1p) + 0,3034×(GATS3p) + 0,0014×(SRW07) + 0,5107×(ALOGP) + 0,3600×(=C [aliphatic attach]) + 0,8688×(-O- [phosphorus attach]) + 0,2668×(-OH [aromatic attach]) + 1,0449×(-CH=N) + 0,4000×(-C(=O)O- [aliphatic attach]) + 0,9850×(-C(=O)O- [nitrogen attach]) + 0,7305×(-CCl3 [aliphatic attach]) + 0,9039

Model 862 fit results by chemical Model 862 training set descriptors