### Group contribution model

Parameter | Value
--- | ---
Endpoint | Daphnia magna LC50 (48 hr)
r2 | 0,719
q2 | 0,380
#chemicals | 384
Model | Group contribution model

Model coefficients
Coefficient | Definition | Value | Uncertainty*
--- | --- | --- | ---
Intercept | Model intercept | 2,5983 | 0,3344
-Br [aliphatic attach] | -Br [aliphatic attach] fragment count | 0,6807 | 0,4318
-CH3 [aliphatic attach] | -CH3 [aliphatic attach] fragment count | 0,2224 | 0,1193
-CH3 [aromatic attach] | -CH3 [aromatic attach] fragment count | 0,6834 | 0,3834
-CH2- [aliphatic attach] | -CH2- [aliphatic attach] fragment count | 0,0988 | 0,0389
-CH2- [aromatic attach] | -CH2- [aromatic attach] fragment count | 0,7429 | 0,4251
-CH< [aliphatic attach] | -CH< [aliphatic attach] fragment count | 0,0867 | 0,1278
-CH< [aromatic attach] | -CH< [aromatic attach] fragment count | 1,0543 | 0,5197
>C< [aliphatic attach] | >C< [aliphatic attach] fragment count | 0,3610 | 0,1938
>C< [aromatic attach] | >C< [aromatic attach] fragment count | 0,2678 | 0,6886
=CH2 [aliphatic attach] | =CH2 [aliphatic attach] fragment count | 0,5572 | 0,8025
-CH= [aromatic attach] | -CH= [aromatic attach] fragment count | 0,5431 | 0,8155
=CH [aliphatic attach] | =CH [aliphatic attach] fragment count | 0,2764 | 0,2274
=C [aliphatic attach] | =C [aliphatic attach] fragment count | 0,5966 | 0,3515
>C= [aromatic attach] | >C= [aromatic attach] fragment count | 0,2798 | 0,6166
ACH | ACH fragment count | 0,1535 | 0,0642
AC | AC fragment count | -0,3219 | 0,3321
Fused aromatic carbon | Fused aromatic carbon fragment count | 0,2192 | 0,1310
ACAC | ACAC fragment count | 0,9384 | 0,5129
-Cl [aliphatic attach] | -Cl [aliphatic attach] fragment count | 0,1178 | 0,1817
-Cl [aromatic attach] | -Cl [aromatic attach] fragment count | 0,9507 | 0,3492
-Cl [olefinic attach] | -Cl [olefinic attach] fragment count | 0,2098 | 0,3036
-F [aliphatic attach] | -F [aliphatic attach] fragment count | -0,0365 | 0,4586
-F [aromatic attach] | -F [aromatic attach] fragment count | 1,4033 | 0,7191
-O- [aromatic attach] | -O- [aromatic attach] fragment count | 0,2949 | 0,3990
-O- (epoxide) | -O- (epoxide) fragment count | -0,1960 | 0,7322
-O- [2 aromatic attach] | -O- [2 aromatic attach] fragment count | 1,4195 | 0,7883
-O- [aliphatic attach] | -O- [aliphatic attach] fragment count | -0,1563 | 0,2358
-OH [aliphatic attach] | -OH [aliphatic attach] fragment count | -0,5743 | 0,2199
-OH [aromatic attach] | -OH [aromatic attach] fragment count | 0,8075 | 0,4257
AO | AO fragment count | 0,2124 | 0,8664
-NH2 [aliphatic attach] | -NH2 [aliphatic attach] fragment count | 0,5938 | 0,3582
-NH2 [aromatic attach] | -NH2 [aromatic attach] fragment count | 0,7111 | 0,4971
-NH- [aliphatic attach] | -NH- [aliphatic attach] fragment count | -0,0057 | 0,3821
-NH- [aromatic attach] | -NH- [aromatic attach] fragment count | 0,4941 | 0,4872
-N< [aliphatic attach] | -N< [aliphatic attach] fragment count | -0,1010 | 0,4008
-N< [aromatic attach] | -N< [aromatic attach] fragment count | 0,5794 | 0,6498
AN | AN fragment count | -0,2024 | 0,2111
ANH | ANH fragment count | 0,3053 | 0,7838
AN [attached to AN in same ring] | AN [attached to AN in same ring] fragment count | -0,7937 | 0,5900
-SH [aliphatic attach] | -SH [aliphatic attach] fragment count | 1,6002 | 0,6847
-S- [aromatic attach] | -S- [aromatic attach] fragment count | 0,7334 | 0,9290
-S- [aliphatic attach] | -S- [aliphatic attach] fragment count | -0,1016 | 1,0417
-S- [phosphorus attach] | -S- [phosphorus attach] fragment count | -0,3383 | 1,0545
AS | AS fragment count | 0,0886 | 0,7143
-C#N [aliphatic attach] | -C#N [aliphatic attach] fragment count | 0,5917 | 0,8472
-C#N [aromatic attach] | -C#N [aromatic attach] fragment count | 0,9723 | 0,7629
>C=N | >C=N fragment count | 1,2279 | 1,0478
C=O(ketone, aliphatic attach) | C=O(ketone, aliphatic attach) fragment count | -0,7608 | 0,5445
-C(=O)- [aromatic attach] | -C(=O)- [aromatic attach] fragment count | 0,3445 | 0,7148
-C(=O)- [2 nitrogen attach] | -C(=O)- [2 nitrogen attach] fragment count | -0,0397 | 0,7948
-C(=O)- [nitrogen, aliphatic attach] | -C(=O)- [nitrogen, aliphatic attach] fragment count | -0,4462 | 0,3228
-C(=O)- [olefinic attach] | -C(=O)- [olefinic attach] fragment count | -0,4492 | 0,7464
-C(=O)- [nitrogen, aromatic attach] | -C(=O)- [nitrogen, aromatic attach] fragment count | -0,6221 | 0,5967
-COOH [aliphatic attach] | -COOH [aliphatic attach] fragment count | -0,2690 | 0,2978
-COOH [aromatic attach] | -COOH [aromatic attach] fragment count | -0,7983 | 1,0430
-CHO [aliphatic attach] | -CHO [aliphatic attach] fragment count | 0,3495 | 0,6002
-CHO [aromatic attach] | -CHO [aromatic attach] fragment count | 0,5489 | 1,0407
-C(=O)O- [olefinic attach] | -C(=O)O- [olefinic attach] fragment count | -1,4519 | 0,9898
-C(=O)O- [aromatic attach] | -C(=O)O- [aromatic attach] fragment count | 0,2074 | 0,4669
-C(=O)O- [aliphatic attach] | -C(=O)O- [aliphatic attach] fragment count | 0,0058 | 0,3480
-C(=O)O- [nitrogen attach] | -C(=O)O- [nitrogen attach] fragment count | 1,1486 | 0,5535
-C(=O)O- [cyclic] | -C(=O)O- [cyclic] fragment count | -0,4830 | 0,9764
-C(=S)- [2 nitrogen attach] | -C(=S)- [2 nitrogen attach] fragment count | 0,0305 | 0,6677
-C(=S)S- [nitrogen attach] | -C(=S)S- [nitrogen attach] fragment count | 1,3016 | 0,5658
-C(=O)S- [nitrogen attach] | -C(=O)S- [nitrogen attach] fragment count | 0,8826 | 0,8126
-NO2 [aromatic attach] | -NO2 [aromatic attach] fragment count | 0,7471 | 0,3911
-S(=O)- [aromatic attach] | -S(=O)- [aromatic attach] fragment count | -0,5493 | 1,2248
-S(=O)(=O)- [aromatic attach] | -S(=O)(=O)- [aromatic attach] fragment count | 0,1511 | 1,0837
P(=O) | P(=O) fragment count | 2,6665 | 0,7030
P=S | P=S fragment count | 3,9756 | 0,7861
-CF3 [aliphatic attach] | -CF3 [aliphatic attach] fragment count | 0,1922 | 0,8972
-CF3 [aromatic attach] | -CF3 [aromatic attach] fragment count | 0,9325 | 0,8105
-CCl3 [aliphatic attach] | -CCl3 [aliphatic attach] fragment count | 1,4556 | 0,5717
-N=C=S | -N=C=S fragment count | 2,3134 | 0,5628

* value for 90% confidence interval

Model equation:
Daphnia magna LC50 (48 hr) = 0,6807×(-Br [aliphatic attach]) + 0,2224×(-CH3 [aliphatic attach]) + 0,6834×(-CH3 [aromatic attach]) + 0,0988×(-CH2- [aliphatic attach]) + 0,7429×(-CH2- [aromatic attach]) + 0,0867×(-CH< [aliphatic attach]) + 1,0543×(-CH< [aromatic attach]) + 0,3610×(>C< [aliphatic attach]) + 0,2678×(>C< [aromatic attach]) + 0,5572×(=CH2 [aliphatic attach]) + 0,5431×(-CH= [aromatic attach]) + 0,2764×(=CH [aliphatic attach]) + 0,5966×(=C [aliphatic attach]) + 0,2798×(>C= [aromatic attach]) + 0,1535×(ACH) - 0,3219×(AC) + 0,2192×(Fused aromatic carbon) + 0,9384×(ACAC) + 0,1178×(-Cl [aliphatic attach]) + 0,9507×(-Cl [aromatic attach]) + 0,2098×(-Cl [olefinic attach]) - 0,0365×(-F [aliphatic attach]) + 1,4033×(-F [aromatic attach]) + 0,2949×(-O- [aromatic attach]) - 0,1960×(-O- (epoxide)) + 1,4195×(-O- [2 aromatic attach]) - 0,1563×(-O- [aliphatic attach]) - 0,5743×(-OH [aliphatic attach]) + 0,8075×(-OH [aromatic attach]) + 0,2124×(AO) + 0,5938×(-NH2 [aliphatic attach]) + 0,7111×(-NH2 [aromatic attach]) - 0,0057×(-NH- [aliphatic attach]) + 0,4941×(-NH- [aromatic attach]) - 0,1010×(-N< [aliphatic attach]) + 0,5794×(-N< [aromatic attach]) - 0,2024×(AN) + 0,3053×(ANH) - 0,7937×(AN [attached to AN in same ring]) + 1,6002×(-SH [aliphatic attach]) + 0,7334×(-S- [aromatic attach]) - 0,1016×(-S- [aliphatic attach]) - 0,3383×(-S- [phosphorus attach]) + 0,0886×(AS) + 0,5917×(-C#N [aliphatic attach]) + 0,9723×(-C#N [aromatic attach]) + 1,2279×(>C=N) - 0,7608×(C=O(ketone, aliphatic attach)) + 0,3445×(-C(=O)- [aromatic attach]) - 0,0397×(-C(=O)- [2 nitrogen attach]) - 0,4462×(-C(=O)- [nitrogen, aliphatic attach]) - 0,4492×(-C(=O)- [olefinic attach]) - 0,6221×(-C(=O)- [nitrogen, aromatic attach]) - 0,2690×(-COOH [aliphatic attach]) - 0,7983×(-COOH [aromatic attach]) + 0,3495×(-CHO [aliphatic attach]) + 0,5489×(-CHO [aromatic attach]) - 1,4519×(-C(=O)O- [olefinic attach]) + 0,2074×(-C(=O)O- [aromatic attach]) + 0,0058×(-C(=O)O- [aliphatic attach]) + 1,1486×(-C(=O)O- [nitrogen attach]) - 0,4830×(-C(=O)O- [cyclic]) + 0,0305×(-C(=S)- [2 nitrogen attach]) + 1,3016×(-C(=S)S- [nitrogen attach]) + 0,8826×(-C(=O)S- [nitrogen attach]) + 0,7471×(-NO2 [aromatic attach]) - 0,5493×(-S(=O)- [aromatic attach]) + 0,1511×(-S(=O)(=O)- [aromatic attach]) + 2,6665×(P(=O)) + 3,9756×(P=S) + 0,1922×(-CF3 [aliphatic attach]) + 0,9325×(-CF3 [aromatic attach]) + 1,4556×(-CCl3 [aliphatic attach]) + 2,3134×(-N=C=S) + 2,5983

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