Bio-Concentration Factor(BCF): comparison of CORAL and different
software.
References:
[1] Lu
X., Tao S., Hu H., Dawson R.W., Estimation of
bioconcentration factors of nonionic organic compounds in fish by
molecular connectivity indices and polarity correction factors.//Chemosphere 41 (2000) 1675-1688. 
[2]CORAL http://www.insilico.eu/coral
[3]T.E.S.T.
http://www.epa.gov/chemical-research/toxicity-estimation-software-tool-test
[4] MolCode
http://molcode.com/
Experimental [1] logBCF values and SMILES for substances used as test set for
building up the CORAL model; comparison of calculated with different software logBCF values.
|
SMILES |
logBCF (expr)
[1] |
CORAL |
T.E.S.T.
(consensus) |
MolCode |
CAS
|
|
Test
set |
|
|
|
|
|
|
CC(Cl)(Cl)Cl
|
0.950 |
1.554 |
1.20 |
2.72 |
71-55-6 |
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
|
2.920 |
2.764 |
1.96 |
1.99 |
67-72-1 |
|
ClC(Cl)C(Cl)(Cl)Cl
|
1.830 |
2.057 |
1.69 |
3.21 |
76-01-7 |
|
c1ccccc1
|
0.640 |
1.320 |
1.33 |
2.54 |
71-43-2 |
|
Cc1cccc(C=C)c1
|
1.550 |
1.741 |
2.14 |
3.07 |
100-80-1 |
|
Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(\Cl)=C(/Cl)Cl
|
4.520 |
4.264 |
4.75 |
3.69 |
29082-74-4 |
|
Cc1ccc(C=C)cc1
|
1.500 |
1.756 |
2.19 |
3.06 |
622-97-9 |
|
Cc1cccc(C)c1
|
1.270 |
1.711 |
2.04 |
2.82 |
108-38-3 |
|
Clc1cc2ccc3ccccc3c2cc1
|
3.630 |
3.595 |
3.39 |
4.08 |
24423-11-8 |
|
Cc1cc2ccc3ccccc3c2cc1
|
3.480 |
3.170 |
2.59 |
3.88 |
2531-84-2 |
|
c1c4ccccc4cc3c1ccc2ccccc23
|
4.000 |
3.957 |
2.69 |
4.39 |
56-55-3 |
|
c1cc(ccc1)c2ccccc2
|
2.640 |
2.470 |
2.64 |
3.46 |
92-52-4 |
|
c1ccc2ccc3cccc4ccc1c2c34
|
3.430 |
2.989 |
2.70 |
4.08 |
129-00-0 |
|
c1cc2c3ccc4cccc5ccc(cc2cc1)c3c45
|
3.420 |
3.152 |
2.85 |
3.16 |
50-32-8 |
|
Clc1ccc(Cl)c(Cl)c1Cl
|
3.770 |
3.427 |
3.43 |
3.77 |
634-66-2 |
|
Clc1cc(Cl)cc(Cl)c1
|
3.380 |
2.911 |
3.01 |
3.45 |
108-70-3 |
|
Clc1cccc(Cl)c1
|
2.650 |
2.430 |
2.57 |
3.14 |
541-73-1 |
|
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
|
4.260 |
3.561 |
4.03 |
2.85 |
118-74-1 |
|
Cc1cc(Cl)c(Cl)cc1Cl
|
3.870 |
3.112 |
3.26 |
3.56 |
6639-30-1 |
|
Clc1ccccc1
|
1.850 |
1.933 |
1.95 |
2.84 |
108-90-7 |
|
Clc1cc(Cl)c(Cl)c(Cl)c1Cl
|
3.860 |
3.694 |
3.70 |
4.07 |
608-93-5 |
|
Brc1cc(Br)cc(Br)c1
|
3.850 |
3.258 |
2.96 |
3.57 |
626-39-1 |
|
Brc1ccccc1Br
|
3.100 |
2.291 |
1.99 |
3.22 |
583-53-9 |
|
Clc1ccc2cc(Cl)cc(Cl)c2c1
|
4.430 |
3.712 |
3.53 |
4.07 |
55720-37-1 |
|
Clc1ccc2ccccc2c1
|
3.630 |
2.961 |
2.51 |
3.46 |
91-58-7 |
|
Clc2cc(Cl)ccc2c1ccc(Cl)cc1Cl
|
4.020 |
4.685 |
4.40 |
4.69 |
2437-79-8 |
|
Clc1c(cccc1Cl)c2ccccc2
|
4.250 |
3.671 |
3.51 |
4.08 |
16605-91-7 |
|
Clc2cc(Cl)ccc2c1ccc(Cl)cc1
|
4.630 |
3.982 |
3.98 |
4.38 |
7012-37-5 |
|
Clc1ccc(cc1)c2ccc(Cl)cc2
|
3.280 |
3.594 |
3.64 |
4.08 |
2050-68-2 |
|
Clc1c(cccc1Cl)c2cccc(Cl)c2Cl
|
4.230 |
4.755 |
4.36 |
4.70 |
38444-93-8 |
|
Clc2cc(Cl)cc(Cl)c2c1c(Cl)cc(Cl)cc1Cl
|
4.930 |
4.835 |
5.10 |
5.31 |
33979-03-2 |
|
Clc1cc(cc(Cl)c1Cl)c2ccc(Cl)c(Cl)c2
|
5.810 |
5.344 |
4.40 |
5.01 |
57465-28-8 |
|
Clc1c(cc(Cl)c(Cl)c1Cl)c2ccc(Cl)cc2Cl
|
5.880 |
5.518 |
4.72 |
5.31 |
35694-06-5 |
|
Clc1cc(Cl)c(Cl)c(Cl)c1c2cc(Cl)c(Cl)cc2Cl
|
5.840 |
5.445 |
5.07 |
5.61 |
52663-69-1 |
|
Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
5.710 |
5.527 |
5.67 |
6.26 |
40186-72-9 |
|
Clc1cc2Oc3cc(Cl)c(Cl)c(Cl)c3Oc2cc1
|
3.240 |
3.191 |
3.33 |
3.83 |
67028-18-6 |
|
Clc2cc1Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc1c(Cl)c2Cl
|
3.160 |
3.182 |
4.44 |
4.76 |
35822-46-9 |
|
Clc1cc2c3cc(Cl)c(Cl)cc3oc2cc1Cl
|
3.530 |
4.439 |
3.47 |
4.21 |
51207-31-9 |
|
Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
|
2.740 |
2.603 |
2.76 |
1.37 |
87-86-5 |
|
Oc1ccccc1Cl
|
2.330 |
1.771 |
1.07 |
1.71 |
95-57-8 |
|
Oc1cc(Cl)ccc1
|
1.250 |
1.338 |
1.16 |
1.63 |
108-43-0 |
|
Brc1cc(cc(Br)c1O)C#N
|
1.670 |
1.780 |
1.43 |
2.07 |
1689-84-5 |
|
Oc1cc(Cl)c(Cl)cc1OC
|
2.030 |
1.817 |
2.00 |
1.92 |
2460-49-3 |
|
Oc1cc(Cl)c(Cl)c(Cl)c1OC
|
2.410 |
1.671 |
2.08 |
2.30 |
57057-83-7 |
|
Oc1c(OC)cc(Cl)cc1Cl
|
1.740 |
2.127 |
1.89 |
1.99 |
16766-31-7 |
|
Cc1ccc(O)c(C)c1
|
2.180 |
1.726 |
1.00 |
1.76 |
105-67-9 |
|
Oc1ccc(Br)cc1
|
1.560 |
2.383 |
1.29 |
1.67 |
106-41-2 |
|
Oc1ccc(cc1)[C@H](C)CC
|
1.570 |
1.241 |
1.16 |
1.91 |
99-71-8 |
|
Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2
|
2.790 |
2.542 |
2.23 |
2.87 |
91-94-1 |
|
c1ccccc1Nc2ccccc2
|
1.480 |
1.704 |
2.25 |
2.99 |
122-39-4 |
|
Clc1c(N)c(Cl)c(Cl)c(Cl)c1Cl
|
3.170 |
2.789 |
2.71 |
1.93 |
527-20-8 |
|
Nc1ccc(Cl)c(Cl)c1Cl
|
2.310 |
1.963 |
1.91 |
2.85 |
634-67-3 |
|
COC(=O)c1ccccc1C(=O)OC
|
1.760 |
1.588 |
0.55 |
1.74 |
131-11-3 |
|
Cl/C(Cl)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C
|
2.910 |
2.774 |
2.74 |
3.72 |
52315-07-8 |
|
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
|
3.100 |
3.695 |
2.71 |
3.73 |
72-43-5 |
|
Clc2ccc(Oc1ccc(Cl)c(Cl)c1)cc2Cl
|
4.510 |
4.449 |
3.93 |
4.01 |
56348-72-2 |
|
O=[N+]([O-])c1ccc(Cl)cc1
|
2.000 |
1.956 |
1.39 |
3.27 |
100-00-5 |
|
Clc1c(cccc1Cl)[N+]([O-])=O
|
2.160 |
1.945 |
2.05 |
3.59 |
3209-22-1 |
|
O=[N+]([O-])c1ccc(Cl)cc1Cl
|
2.070 |
2.658 |
1.70 |
3.57 |
611-06-3 |
|
Clc1c(cc(Cl)c(Cl)c1Cl)[N+]([O-])=O
|
1.890 |
2.494 |
2.53 |
4.22 |
879-39-0 |
|
O=[N+]([O-])c1ccccc1N
|
0.910 |
0.879 |
0.82 |
2.98 |
88-74-4 |
|
CC(C)OP(=O)(SCc1ccccc1)OC(C)C
|
0.970 |
2.075 |
1.66 |
2.60 |
26087-47-8 |
|
Cc1cc(ccc1SC)OP(=S)(OC)OC
|
2.680 |
2.536 |
1.55 |
2.71 |
55-38-9 |
|
Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H]1Cl
|
2.840 |
2.888 |
2.58 |
3.45 |
58-89-9 |
|
ClC2=C(Cl)[C@@]3(Cl)[C@@H]1C[C@@H](Cl)[C@H](Cl)[C@@H]1[C@@]2(Cl)C3(Cl)Cl
|
4.580 |
3.825 |
3.99 |
4.03 |
12789-03-6 |
|
Clc1ccccc1[C@@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl
|
4.570 |
4.652 |
3.97 |
4.85 |
789-02-6 |
|
Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
|
4.840 |
4.639 |
4.16 |
4.86 |
50-29-3 |
|
C=CC#N
|
1.680 |
0.903 |
0.54 |
1.89 |
107-13-1 |
|
c1c3ccccc3nc2ccccc12
|
2.610 |
3.404 |
2.19 |
3.25 |
260-94-6 |