### Group contribution model

Parameter | Value
--- | ---
Endpoint | Fathead minnow LC50 (96 hr)
r2 | 0,762
q2 | 0,657
#chemicals | 606
Model | Group contribution model

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 1,9645 | 0,2469
-Br [aliphatic attach] | -Br [aliphatic attach] fragment count | 0,9032 | 0,2192
-Br [aromatic attach] | -Br [aromatic attach] fragment count | 0,3167 | 0,3555
-CH3 [aliphatic attach] | -CH3 [aliphatic attach] fragment count | 0,2253 | 0,0863
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | -0,0282 | 0,3309
-CH2- [aliphatic attach] | -CH2- [aliphatic attach] fragment count | 0,2669 | 0,0310
-CH2- [aromatic attach] | -CH2- [aromatic attach] fragment count | 0,2519 | 0,3436
-CH< [aliphatic attach] | -CH< [aliphatic attach] fragment count | 0,2671 | 0,0755
-CH< [aromatic attach] | -CH< [aromatic attach] fragment count | -0,0067 | 0,4198
>C< [aliphatic attach] | >C< [aliphatic attach] fragment count | -0,1166 | 0,1297
>C< [aromatic attach] | >C< [aromatic attach] fragment count | -0,1788 | 0,4664
=CH2 [aliphatic attach] | =CH2 [aliphatic attach] fragment count | 0,6227 | 0,2562
-CH= [aromatic attach] | -CH= [aromatic attach] fragment count | 1,0155 | 0,5304
=CH [aliphatic attach] | =CH [aliphatic attach] fragment count | 0,2981 | 0,1464
=C [aliphatic attach] | =C [aliphatic attach] fragment count | 0,4199 | 0,1918
>C= [aromatic attach] | >C= [aromatic attach] fragment count | 0,5815 | 0,8249
ACH | ACH fragment count | 0,1648 | 0,0491
AC | AC fragment count | 0,4584 | 0,3054
Fused aromatic carbon | Fused aromatic carbon fragment count | 0,4793 | 0,1410
ACAC | ACAC fragment count | 1,0992 | 0,4399
-Cl [aliphatic attach] | -Cl [aliphatic attach] fragment count | 0,3852 | 0,1125
-Cl [aromatic attach] | -Cl [aromatic attach] fragment count | 0,2183 | 0,3257
-Cl [olefinic attach] | -Cl [olefinic attach] fragment count | 0,4439 | 0,2146
-F [aromatic attach] | -F [aromatic attach] fragment count | 0,0465 | 0,3837
-O- [phosphorus attach] | -O- [phosphorus attach] fragment count | 0,6680 | 0,4326
-O- [aromatic attach] | -O- [aromatic attach] fragment count | -0,4668 | 0,3346
-O- (epoxide) | -O- (epoxide) fragment count | 0,3980 | 0,6234
-O- [2 aromatic attach] | -O- [2 aromatic attach] fragment count | -0,0805 | 0,6312
-O- [phosphorus, aromatic attach] | -O- [phosphorus, aromatic attach] fragment count | 1,7312 | 0,6620
-O- [aliphatic attach] | -O- [aliphatic attach] fragment count | -0,7409 | 0,1612
-OH [phosphorus attach] | -OH [phosphorus attach] fragment count | 1,7694 | 0,6803
-OH [aliphatic attach] | -OH [aliphatic attach] fragment count | -0,5810 | 0,1537
-OH [aromatic attach] | -OH [aromatic attach] fragment count | -0,1360 | 0,3573
AO | AO fragment count | -0,1637 | 0,4275
-NH2 [aliphatic attach] | -NH2 [aliphatic attach] fragment count | -0,2502 | 0,2555
-NH2 [aromatic attach] | -NH2 [aromatic attach] fragment count | -0,3999 | 0,3757
-NH- [aliphatic attach] | -NH- [aliphatic attach] fragment count | -0,4928 | 0,3294
-NH- [aromatic attach] | -NH- [aromatic attach] fragment count | 0,0288 | 0,4157
-N< [aliphatic attach] | -N< [aliphatic attach] fragment count | -0,7053 | 0,2067
-N< [aromatic attach] | -N< [aromatic attach] fragment count | -0,5219 | 0,4563
AN | AN fragment count | -0,3166 | 0,1789
ANH | ANH fragment count | 0,1405 | 0,6067
-S- [aromatic attach] | -S- [aromatic attach] fragment count | 0,1143 | 0,8374
-S- [nitrogen attach] | -S- [nitrogen attach] fragment count | 2,0693 | 0,8093
-S- [sulfur attach] | -S- [sulfur attach] fragment count | 0,7417 | 0,3414
-S- [aliphatic attach] | -S- [aliphatic attach] fragment count | 0,3850 | 0,3801
-S- [phosphorus attach] | -S- [phosphorus attach] fragment count | 1,8375 | 0,6839
-C#N [aliphatic attach] | -C#N [aliphatic attach] fragment count | 0,5458 | 0,2928
-C#N [aromatic attach] | -C#N [aromatic attach] fragment count | -0,2205 | 0,5559
C=O(ketone, aliphatic attach) | C=O(ketone, aliphatic attach) fragment count | -0,3266 | 0,2652
-C(=O)- [aromatic attach] | -C(=O)- [aromatic attach] fragment count | 0,3225 | 0,3900
-C(=O)- [halogen attach] | -C(=O)- [halogen attach] fragment count | 0,3536 | 0,7605
-C(=O)- [2 nitrogen attach] | -C(=O)- [2 nitrogen attach] fragment count | 0,2362 | 0,6913
-C(=O)- [nitrogen, aliphatic attach] | -C(=O)- [nitrogen, aliphatic attach] fragment count | -0,0759 | 0,3441
-C(=O)- [olefinic attach] | -C(=O)- [olefinic attach] fragment count | -0,5125 | 0,8105
-C(=O)- [nitrogen, aromatic attach] | -C(=O)- [nitrogen, aromatic attach] fragment count | -0,2334 | 0,3941
-C(=O)- [2 aromatic attach] | -C(=O)- [2 aromatic attach] fragment count | -0,4203 | 0,8285
-COOH [aliphatic attach] | -COOH [aliphatic attach] fragment count | -0,0192 | 0,2202
-COOH [aromatic attach] | -COOH [aromatic attach] fragment count | -0,4934 | 0,8252
-CHO [aliphatic attach] | -CHO [aliphatic attach] fragment count | 0,8722 | 0,3734
-CHO [aromatic attach] | -CHO [aromatic attach] fragment count | 0,4443 | 0,3987
-CHO [nitrogen attach] | -CHO [nitrogen attach] fragment count | -0,2511 | 0,7656
-C(=O)O- [olefinic attach] | -C(=O)O- [olefinic attach] fragment count | 0,3971 | 0,4005
-C(=O)O- [aromatic attach] | -C(=O)O- [aromatic attach] fragment count | -0,0266 | 0,3825
-C(=O)O- [aliphatic attach] | -C(=O)O- [aliphatic attach] fragment count | -0,0320 | 0,1898
-C(=O)O- [nitrogen attach] | -C(=O)O- [nitrogen attach] fragment count | 0,4417 | 0,6680
-C(=O)O- [cyclic] | -C(=O)O- [cyclic] fragment count | -0,9438 | 0,7486
CH2=C(CH3)C(=O)O- | CH2=C(CH3)C(=O)O- fragment count | 1,3022 | 0,5919
CH2=CHC(=O)O- | CH2=CHC(=O)O- fragment count | 1,9950 | 0,5439
>C=NOH | >C=NOH fragment count | -0,5098 | 0,7557
-NO2 [aromatic attach] | -NO2 [aromatic attach] fragment count | 0,3606 | 0,3307
P(=O) | P(=O) fragment count | -2,0200 | 1,1497
P=S | P=S fragment count | -2,2326 | 1,2792
-CF3 [aliphatic attach] | -CF3 [aliphatic attach] fragment count | 0,3963 | 0,5372
-CF3 [aromatic attach] | -CF3 [aromatic attach] fragment count | 0,4053 | 0,5346
-CCl3 [aliphatic attach] | -CCl3 [aliphatic attach] fragment count | 1,4305 | 0,3523

* value for 90% confidence interval

Model equation:
Fathead minnow LC50 (96 hr) = 0,9032×(-Br [aliphatic attach]) + 0,3167×(-Br [aromatic attach]) + 0,2253×(-CH3 [aliphatic attach]) - 0,0282×(-CH3 [aromatic attach]) + 0,2669×(-CH2- [aliphatic attach]) + 0,2519×(-CH2- [aromatic attach]) + 0,2671×(-CH< [aliphatic attach]) - 0,0067×(-CH< [aromatic attach]) - 0,1166×(>C< [aliphatic attach]) - 0,1788×(>C< [aromatic attach]) + 0,6227×(=CH2 [aliphatic attach]) + 1,0155×(-CH= [aromatic attach]) + 0,2981×(=CH [aliphatic attach]) + 0,4199×(=C [aliphatic attach]) + 0,5815×(>C= [aromatic attach]) + 0,1648×(ACH) + 0,4584×(AC) + 0,4793×(Fused aromatic carbon) + 1,0992×(ACAC) + 0,3852×(-Cl [aliphatic attach]) + 0,2183×(-Cl [aromatic attach]) + 0,4439×(-Cl [olefinic attach]) + 0,0465×(-F [aromatic attach]) + 0,6680×(-O- [phosphorus attach]) - 0,4668×(-O- [aromatic attach]) + 0,3980×(-O- (epoxide)) - 0,0805×(-O- [2 aromatic attach]) + 1,7312×(-O- [phosphorus, aromatic attach]) - 0,7409×(-O- [aliphatic attach]) + 1,7694×(-OH [phosphorus attach]) - 0,5810×(-OH [aliphatic attach]) - 0,1360×(-OH [aromatic attach]) - 0,1637×(AO) - 0,2502×(-NH2 [aliphatic attach]) - 0,3999×(-NH2 [aromatic attach]) - 0,4928×(-NH- [aliphatic attach]) + 0,0288×(-NH- [aromatic attach]) - 0,7053×(-N< [aliphatic attach]) - 0,5219×(-N< [aromatic attach]) - 0,3166×(AN) + 0,1405×(ANH) + 0,1143×(-S- [aromatic attach]) + 2,0693×(-S- [nitrogen attach]) + 0,7417×(-S- [sulfur attach]) + 0,3850×(-S- [aliphatic attach]) + 1,8375×(-S- [phosphorus attach]) + 0,5458×(-C#N [aliphatic attach]) - 0,2205×(-C#N [aromatic attach]) - 0,3266×(C=O(ketone, aliphatic attach)) + 0,3225×(-C(=O)- [aromatic attach]) + 0,3536×(-C(=O)- [halogen attach]) + 0,2362×(-C(=O)- [2 nitrogen attach]) - 0,0759×(-C(=O)- [nitrogen, aliphatic attach]) - 0,5125×(-C(=O)- [olefinic attach]) - 0,2334×(-C(=O)- [nitrogen, aromatic attach]) - 0,4203×(-C(=O)- [2 aromatic attach]) - 0,0192×(-COOH [aliphatic attach]) - 0,4934×(-COOH [aromatic attach]) + 0,8722×(-CHO [aliphatic attach]) + 0,4443×(-CHO [aromatic attach]) - 0,2511×(-CHO [nitrogen attach]) + 0,3971×(-C(=O)O- [olefinic attach]) - 0,0266×(-C(=O)O- [aromatic attach]) - 0,0320×(-C(=O)O- [aliphatic attach]) + 0,4417×(-C(=O)O- [nitrogen attach]) - 0,9438×(-C(=O)O- [cyclic]) + 1,3022×(CH2=C(CH3)C(=O)O-) + 1,9950×(CH2=CHC(=O)O-) - 0,5098×(>C=NOH) + 0,3606×(-NO2 [aromatic attach]) - 2,0200×(P(=O)) - 2,2326×(P=S) + 0,3963×(-CF3 [aliphatic attach]) + 0,4053×(-CF3 [aromatic attach]) + 1,4305×(-CCl3 [aliphatic attach]) + 1,9645

Group contribution model fit results by chemical Group contribution model training set descriptors