### Model # 1316

Parameter | Value
--- | ---
Endpoint | Fathead minnow LC50 (96 hr)
r2 | 0,758
q2 | 0,734
#chemicals | 649
Model | Model # 1316

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 1,4444 | 0,2360
xch4 | Simple 4th order chain chi index | 11,6183 | 5,9745
ka2 | Second order kappa alpha shape index | 0,0685 | 0,0291
SsssN | Sum of ( > N – ) E-States (SsssN) | -0,0866 | 0,0695
SdssNp | Sum of ( = N+ < ) E-States (SdssNp) | -0,2958 | 0,1253
MDEC12 | Molecular distance edge between all primary and secondary carbons | -0,0624 | 0,0475
MDEC13 | Molecular distance edge between all primary and tertiary carbons | -0,0603 | 0,0413
MDEC33 | Molecular distance edge between all tertiary carbons | 0,0967 | 0,0286
MDEN11 | Molecular distance edge between all primary nitrogens | 2,5719 | 1,5190
BEHm2 | Highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses | 0,2014 | 0,0725
nDB | Number of double bonds | 0,2845 | 0,0683
nR03 | Number of 3-membered rings | 1,0287 | 0,4004
ALOGP | Ghose-Crippen octanol water coefficient | 0,6066 | 0,0507
-CH= [aromatic attach] | -CH= [aromatic attach] fragment count | 0,6398 | 0,4642
-O- [aliphatic attach] | -O- [aliphatic attach] fragment count | -0,3795 | 0,1563
-OH [phosphorus attach] | -OH [phosphorus attach] fragment count | 1,0172 | 0,3945
-CH=N | -CH=N fragment count | 2,0109 | 0,8724
C=O(ketone, aliphatic attach) | C=O(ketone, aliphatic attach) fragment count | -0,3557 | 0,2257
-C(=O)- [2 nitrogen attach] | -C(=O)- [2 nitrogen attach] fragment count | -0,8516 | 0,4451
-COOH [aromatic attach] | -COOH [aromatic attach] fragment count | -0,9450 | 0,7177
-C(=O)O- [cyclic] | -C(=O)O- [cyclic] fragment count | -1,2506 | 0,5159
CH2=CHC(=O)O- | CH2=CHC(=O)O- fragment count | 0,9931 | 0,5086

* value for 90% confidence interval

Model equation:
Fathead minnow LC50 (96 hr) = 11,6183×(xch4) + 0,0685×(ka2) - 0,0866×(SsssN) - 0,2958×(SdssNp) - 0,0624×(MDEC12) - 0,0603×(MDEC13) + 0,0967×(MDEC33) + 2,5719×(MDEN11) + 0,2014×(BEHm2) + 0,2845×(nDB) + 1,0287×(nR03) + 0,6066×(ALOGP) + 0,6398×(-CH= [aromatic attach]) - 0,3795×(-O- [aliphatic attach]) + 1,0172×(-OH [phosphorus attach]) + 2,0109×(-CH=N) - 0,3557×(C=O(ketone, aliphatic attach)) - 0,8516×(-C(=O)- [2 nitrogen attach]) - 0,9450×(-COOH [aromatic attach]) - 1,2506×(-C(=O)O- [cyclic]) + 0,9931×(CH2=CHC(=O)O-) + 1,4444

Model 1316 fit results by chemical Model 1316 training set descriptors