### Narcosis Model

Parameter | Value
--- | ---
Endpoint | Fathead minnow LC50 (96 hr)
r2 | 0,950
q2 | 0,934
#chemicals | 219
Model | Narcosis Model

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 0,3493 | 0,2781
xvc3 | Valence 3rd order cluster chi index | -0,4168 | 0,1254
SsaaC | Sum of ( saaC ) E-States (SsaaC) | -0,2019 | 0,0454
SsNH2 | Sum of ( – NH2 ) E-States (SsNH2) | 0,0844 | 0,0173
MDEN33 | Molecular distance edge between all tertiary nitrogens | -1,2340 | 0,3816
nX | Number of halogen atoms | 0,1127 | 0,0524
nR11 | Number of 11-membered rings | 0,8598 | 0,4054
ATS1p | Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities | 0,9208 | 0,1537
MATS5e | Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities | 0,0995 | 0,0590
MATS8e | Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities | -0,2084 | 0,1396
GATS2e | Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities | -0,1751 | 0,1066
ALOGP | Ghose-Crippen octanol water coefficient | 0,6636 | 0,0489
>C< [aromatic attach] | >C< [aromatic attach] fragment count | 0,3093 | 0,3010
=C [aliphatic attach] | =C [aliphatic attach] fragment count | 0,1759 | 0,1134
-Cl [aromatic attach] | -Cl [aromatic attach] fragment count | -0,0845 | 0,0710
-OH [aliphatic attach] | -OH [aliphatic attach] fragment count | -0,3581 | 0,0992
-OH [aromatic attach] | -OH [aromatic attach] fragment count | 0,4646 | 0,1121
-NH- [aliphatic attach] | -NH- [aliphatic attach] fragment count | -0,3058 | 0,2493
-NH- [aromatic attach] | -NH- [aromatic attach] fragment count | 0,4067 | 0,1219
-S- [nitrogen attach] | -S- [nitrogen attach] fragment count | 1,4811 | 0,4095
-C(=O)O- [aliphatic attach] | -C(=O)O- [aliphatic attach] fragment count | 0,7995 | 0,2364
-CF3 [aromatic attach] | -CF3 [aromatic attach] fragment count | -1,3933 | 0,3506
-CCl3 [aliphatic attach] | -CCl3 [aliphatic attach] fragment count | 0,7332 | 0,3352

* value for 90% confidence interval

Model equation:
Fathead minnow LC50 (96 hr) = -0,4168×(xvc3) - 0,2019×(SsaaC) + 0,0844×(SsNH2) - 1,2340×(MDEN33) + 0,1127×(nX) + 0,8598×(nR11) + 0,9208×(ATS1p) + 0,0995×(MATS5e) - 0,2084×(MATS8e) - 0,1751×(GATS2e) + 0,6636×(ALOGP) + 0,3093×(>C< [aromatic attach]) + 0,1759×(=C [aliphatic attach]) - 0,0845×(-Cl [aromatic attach]) - 0,3581×(-OH [aliphatic attach]) + 0,4646×(-OH [aromatic attach]) - 0,3058×(-NH- [aliphatic attach]) + 0,4067×(-NH- [aromatic attach]) + 1,4811×(-S- [nitrogen attach]) + 0,7995×(-C(=O)O- [aliphatic attach]) - 1,3933×(-CF3 [aromatic attach]) + 0,7332×(-CCl3 [aliphatic attach]) + 0,3493

Narcosis LC50 fit results by chemical Narcosis LC50 training set descriptors