### Model # 449

Prediction statistics
Endpoint | Concordance | Sensitivity | Specificity | #chemicals
--- | --- | --- | --- | ---
Developmental Toxicity | 0,908 (118 out of 130) | 0,960 (97 out of 101) | 0,724 (21 out of 29) | 130

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 0,6423 | 0,5127
SsssN | Sum of ( > N – ) E-States (SsssN) | 0,1153 | 0,0578
SssO | Sum of ( – O – ) E-States (SssO) | 0,0213 | 0,0129
Hmax | Maximum hydrogen E-State value in molecule. | 0,1543 | 0,1009
ib | Information bond index | 0,0140 | 0,0071
icycem | Mean information on the vertex cycle matrix equality | 0,3511 | 0,2629
MDEN23 | Molecular distance edge between all secondary and tertiary nitrogens | -0,2103 | 0,1952
BELm5 | Lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses | -0,5421 | 0,2650
MATS6e | Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities | -0,1587 | 0,1397
MATS2p | Moran autocorrelation - lag 2 / weighted by atomic polarizabilities | 0,6362 | 0,2710
GATS4p | Geary autocorrelation - lag 4 / weighted by atomic polarizabilities | -0,3245 | 0,1551
-CH< [aliphatic attach] | -CH< [aliphatic attach] fragment count | 0,0960 | 0,0586
-CH= [aromatic attach] | -CH= [aromatic attach] fragment count | -0,3508 | 0,2447
-N< [aliphatic attach] | -N< [aliphatic attach] fragment count | -0,2095 | 0,1684
>C(=N) [2 Nitrogen attach] | >C(=N) [2 Nitrogen attach] fragment count | -0,8624 | 0,3839

* value for 90% confidence interval

Model equation:
Developmental Toxicity = 0,1153×(SsssN) + 0,0213×(SssO) + 0,1543×(Hmax) + 0,0140×(ib) + 0,3511×(icycem) - 0,2103×(MDEN23) - 0,5421×(BELm5) - 0,1587×(MATS6e) + 0,6362×(MATS2p) - 0,3245×(GATS4p) + 0,0960×(-CH< [aliphatic attach]) - 0,3508×(-CH= [aromatic attach]) - 0,2095×(-N< [aliphatic attach]) - 0,8624×(>C(=N) [2 Nitrogen attach]) + 0,6423

Model 449 fit results by chemical Model 449 training set descriptors