### Model # 451

Prediction statistics
Endpoint | Concordance | Sensitivity | Specificity | #chemicals
--- | --- | --- | --- | ---
Developmental Toxicity | 0,910 (171 out of 188) | 0,977 (130 out of 133) | 0,745 (41 out of 55) | 188

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 0,4765 | 0,4643
xvch7 | Valence 7th order chain chi index | 5,9616 | 4,8767
SHsOH | Sum of ([– OH ]) hydrogen E-States (SHsOH) | -0,0302 | 0,0165
Hmax | Maximum hydrogen E-State value in molecule. | 0,1807 | 0,1141
ic | Information content | -0,0096 | 0,0067
icycem | Mean information on the vertex cycle matrix equality | 0,4907 | 0,2325
MDEN33 | Molecular distance edge between all tertiary nitrogens | 0,4846 | 0,2882
MATS2p | Moran autocorrelation - lag 2 / weighted by atomic polarizabilities | 0,4541 | 0,2440
GATS1v | Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes | -0,3367 | 0,2083
GATS4p | Geary autocorrelation - lag 4 / weighted by atomic polarizabilities | -0,2506 | 0,1330
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | -0,1317 | 0,0915
-CH= [aromatic attach] | -CH= [aromatic attach] fragment count | -0,4264 | 0,2350
>C= [aromatic attach] | >C= [aromatic attach] fragment count | 0,1666 | 0,1110
AC | AC fragment count | 0,0304 | 0,0209
-NH2 [aliphatic attach] | -NH2 [aliphatic attach] fragment count | 0,1766 | 0,0731
-S- [aliphatic attach] | -S- [aliphatic attach] fragment count | -0,8136 | 0,1543
-S(=O)(=O)- [aliphatic attach] | -S(=O)(=O)- [aliphatic attach] fragment count | 0,5328 | 0,2531

* value for 90% confidence interval

Model equation:
Developmental Toxicity = 5,9616×(xvch7) - 0,0302×(SHsOH) + 0,1807×(Hmax) - 0,0096×(ic) + 0,4907×(icycem) + 0,4846×(MDEN33) + 0,4541×(MATS2p) - 0,3367×(GATS1v) - 0,2506×(GATS4p) - 0,1317×(-CH3 [aromatic attach]) - 0,4264×(-CH= [aromatic attach]) + 0,1666×(>C= [aromatic attach]) + 0,0304×(AC) + 0,1766×(-NH2 [aliphatic attach]) - 0,8136×(-S- [aliphatic attach]) + 0,5328×(-S(=O)(=O)- [aliphatic attach]) + 0,4765

Model 451 fit results by chemical Model 451 training set descriptors