### Model # 11626

Parameter | Value
--- | ---
Endpoint | Oral rat LD50
r2 | 0,828
q2 | 0,765
#chemicals | 102
Model | Model # 11626

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 4,8596 | 0,5720
xc4 | Simple 4th order cluster chi index | 1,8629 | 1,2021
SaaN_acnt | Count of ( aaN ) (SaaN_acnt) | -0,3467 | 0,2585
BELv7 | Lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes | -3,2961 | 0,4187
ATS7e | Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities | 0,4252 | 0,1507
MATS4e | Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities | 0,5646 | 0,4438
MATS3p | Moran autocorrelation - lag 3 / weighted by atomic polarizabilities | 2,2093 | 0,5820
GATS7v | Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes | 0,3342 | 0,1904
GATS5p | Geary autocorrelation - lag 5 / weighted by atomic polarizabilities | -0,4362 | 0,1990
GATS7p | Geary autocorrelation - lag 7 / weighted by atomic polarizabilities | -0,5332 | 0,1736
-CH< [aromatic attach] | -CH< [aromatic attach] fragment count | 0,7435 | 0,2180
-NH- [aliphatic attach] | -NH- [aliphatic attach] fragment count | -0,7111 | 0,3457
-NH- [aromatic attach] | -NH- [aromatic attach] fragment count | 0,3427 | 0,2072
C=O(ketone, aliphatic attach) | C=O(ketone, aliphatic attach) fragment count | 1,0633 | 0,5429
-COOH [aromatic attach] | -COOH [aromatic attach] fragment count | -0,2153 | 0,1297
-NO2 [aromatic attach] | -NO2 [aromatic attach] fragment count | -0,4323 | 0,3075

* value for 90% confidence interval

Model equation:
Oral rat LD50 = 1,8629×(xc4) - 0,3467×(SaaN_acnt) - 3,2961×(BELv7) + 0,4252×(ATS7e) + 0,5646×(MATS4e) + 2,2093×(MATS3p) + 0,3342×(GATS7v) - 0,4362×(GATS5p) - 0,5332×(GATS7p) + 0,7435×(-CH< [aromatic attach]) - 0,7111×(-NH- [aliphatic attach]) + 0,3427×(-NH- [aromatic attach]) + 1,0633×(C=O(ketone, aliphatic attach)) - 0,2153×(-COOH [aromatic attach]) - 0,4323×(-NO2 [aromatic attach]) + 4,8596

Model 11626 fit results by chemical Model 11626 training set descriptors