added daphnia converted to mmol

3 files changed, 1 insertions, 553 deletions

diff --git a/regression/daphnia_magna.json b/regression/daphnia_magna.json
index 76dbda7..b5c19a5 100644
--- a/regression/daphnia_magna.json
+++ b/regression/daphnia_magna.json
@@ -1,5 +1,5 @@
 { "species": "Daphnia magna",
   "endpoint": "Acute toxicity",
   "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm",
-  "unit": "mmol/L"
+  "unit": "mol/L"
 }
diff --git a/regression/daphnia_magna_log10.csv b/regression/daphnia_magna_log10.csv
deleted file mode 100644
index 89d223a..0000000
--- a/regression/daphnia_magna_log10.csv
+++ /dev/null
@@ -1,547 +0,0 @@
-SMILES,-log10(LC50[mol/L])

-BrC(Br)Br,3.740

-BrC=C(Br)Br,4.330

-Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,7.019

-Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,6.723

-Brc1ccc(cc1)Oc1ccccc1,5.979

-C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,6.064

-C/C=C/c1ccc(cc1)OC,7.337

-C1=CC2C(C1)C1C=CC2C1,4.100

-C1CCC=CC1,3.941

-C1CCCC1,3.809

-C1CCCCC1,4.340

-C1CCCNC1,3.930

-C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,7.371

-C=CC#N,3.780

-C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,4.112

-C=Cc1ccccc1,3.533

-CBr,4.632

-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,7.693

-CC(=O)C,0.673

-CC(=O)CC(=O)C,3.323

-CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,2.955

-CC(=O)Nc1ccc(cc1)O,4.216

-CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,2.593

-CC(C1OCC=CCO1)C,2.272

-CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,5.960

-CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,6.537

-CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,7.100

-CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,6.424

-CC(Cc1ccc(cc1)C(C(=O)O)C)C,4.355

-CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,5.721

-CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,5.102

-CC(Cl)(Cl)Cl,3.718

-CC(Cl)(Cl)F,3.577

-CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,6.458

-CC(NC(C)C)C,2.352

-CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,2.958

-CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,5.440

-CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,4.838

-CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,6.858

-CC(c1ccc(cc1)O)(CC(C)(C)C)C,6.360

-CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,4.301

-CC(c1ccccc1)C,3.772

-CCc1ccccc1N,4.179

-CC1=CC(=O)CC(C1)(C)C,3.061

-CC1=CC=C(CC1)C(C)C,4.867

-CC1=CCC(CC1)C(=C)C,5.373

-CC1=CCC2CC1C2(C)C,3.522

-CC=O,0.550

-CCC(=O)Nc1ccc(c(c1)Cl)Cl,4.714

-CCC(=O)O,3.170

-CCC(C(CO)C)O,1.220

-CCC(Cl)Cl,3.631

-CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,3.725

-CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,6.000

-CCC(c1ccccc1OC(=O)NC)C,6.320

-CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,2.201

-CCC=O,2.815

-CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,3.819

-CCCC(=O)O,3.160

-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,4.720

-CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,4.333

-CCCCC,3.870

-CCCCC(=O)O,3.358

-CCCCC(C(=O)O)CC,3.080

-CCCCC(CO)CC,3.115

-CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,5.749

-CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,4.550

-CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,6.383

-CCCCCC,4.340

-CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,4.850

-CCCCCCCCCc1ccc(cc1)O,6.064

-CCCCCCCCc1ccc(cc1)O,6.360

-CCCCCCCCn1sccc1=O,6.074

-CCCCCCCO,3.226

-CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,2.626

-CCCCN(C(=O)SCCC)CC,4.474

-CCCCN=C=S,5.429

-CCCCNC(=O)OCC#CI,6.848

-CCCCNC(=S)N,3.850

-CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.878

-CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.190

-CCCCOCCCC,3.700

-CCCCOCCOCCOCc1cc2OCOc2cc1CCC,5.291

-CCCCOP(=O)(Oc1ccccc1)OCCCC,6.042

-CCCCc1ccccc1,5.548

-CCCN(C(=O)SCC)CCC,4.608

-CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,6.188

-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,6.240

-CCCO,0.935

-CCCOC(=O)NCCCN(C)C,3.250

-CCCS,6.102

-CCCSP(=O)(SCCC)OCC,6.579

-CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,7.044

-CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,9.140

-CCN=C=S,5.308

-CCNC(=S)NCC,2.838

-CCNC(=S)Nc1ccccc1,3.351

-CCNc1nc(NCC)nc(n1)Cl,3.331

-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,6.447

-CCO,0.590

-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,5.030

-CCOC(=O)CC,2.827

-CCOC(=O)CC(=O)OCC,2.899

-CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,8.349

-CCOC(=O)c1ccccc1C(=O)OCC,3.603

-CCOC(=O)c1ocnc1C,2.668

-CCOCC,1.730

-CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,9.141

-CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.442

-CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,8.564

-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,8.150

-CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,8.849

-CCOP(=S)(SCSC(C)(C)C)OCC,8.207

-CCOc1cc(ccc1C(=O)OC)NC(=O)C,3.072

-CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,5.036

-CCP(=S)(Sc1ccccc1)OCC,7.483

-CCS,5.562

-CCSC(=O)N1CCCCCC1,4.437

-CCSCSP(=S)(OCC)OCC,7.128

-CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,3.277

-CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,3.795

-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,4.602

-CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,4.307

-CCc1ccc(cc1)N,6.130

-CCc1ccc(nc1)C,3.481

-CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,4.632

-CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,3.432

-CN(C(=O)N(C)C)C,1.601

-CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,7.037

-CN(C(=S)N(C)C)C,2.232

-CN(C(=S)N)C,3.392

-CN(C(=S)SC(=S)N(C)C)C,4.858

-CN(C(=S)SSC(=S)N(C)C)C,6.059

-CN(C(CSC(=O)N)CSC(=O)N)C,7.378

-CN(P(=O)(N(C)C)N(C)C)C,1.430

-CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,3.573

-CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,6.430

-CN(c1ccccc1)C,4.385

-CN(c1ccccc1)C(=S)N,3.298

-CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,2.685

-CN1CCCC1c1cccnc1,4.733

-CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,3.674

-CN1CN(C)CSC1=S,5.470

-CNC(=O)/C=C(/OP(=O)(OC)OC)\C,5.760

-CNC(=O)CSP(=S)(OC)OC,5.130

-CNC(=O)O/N=C(/C(=O)N(C)C)\SC,5.120

-CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,5.900

-CNC(=O)O/N=C/C(SC)(C)C,5.551

-CNC(=O)Oc1cccc2c1OC(C2)(C)C,6.520

-CNC(=O)Oc1cccc2c1OC(O2)(C)C,6.883

-CNC(=O)Oc1cccc2c1cccc2,5.942

-CNC(=S)N,3.979

-CNC(=S)N(C)C,2.188

-CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,3.008

-CNc1ccccc1,5.790

-CO,0.989

-CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,5.742

-COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,6.756

-COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.330

-COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,4.652

-COC(=O)c1ccccc1C(=O)OC,3.770

-COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,5.475

-COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,3.536

-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,4.339

-COCC(O)C,0.590

-COCC(OC(=O)C)C,2.511

-COCC(OCC(O)C)C,1.888

-COP(=O)(C(C(Cl)(Cl)Cl)O)OC,7.699

-COP(=O)(NC(=O)C)SC,4.107

-COP(=O)(SC)N,6.618

-COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,7.671

-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,7.341

-COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,7.858

-COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,7.012

-COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.176

-COc1c(O)cc(c(c1Cl)Cl)Cl,5.527

-COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],5.636

-COc1cc(Cl)c(c(c1O)Cl)Cl,5.372

-COc1ccc(cc1)N,5.571

-COc1ccc(cc1Cl)NC(=O)N(C)C,3.155

-COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,3.594

-COc1cccc(c1)N,5.642

-COc1cccc(c1)O,3.480

-COc1ccccc1,3.432

-COc1ccccc1N,4.011

-COc1ccccc1O,3.680

-COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,5.132

-CSc1ccc(cc1C)OP(=S)(OC)OC,6.790

-CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,4.485

-CSc1nc(nc(n1)N)NC(C)(C)C,4.288

-Cc1cc(C)c(cc1C)C,5.450

-Cc1ccc(c(c1)C)C,4.530

-Cc1ccc(c(c1)C)O,4.765

-Cc1ccc(cc1)C,3.524

-Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,4.140

-Cc1ccc(cc1)C(C)C,4.317

-Cc1ccc(cc1)Cl,4.933

-Cc1ccc(cc1)O,3.710

-Cc1ccc2c(c1)ccc(n2)C,3.618

-Cc1ccc2c(c1)cccc2,4.980

-Cc1ccc2c(c1)ccs2,4.025

-Cc1cccc(c1)C,3.653

-Cc1cccc(c1)N,5.168

-Cc1cccc(c1)O,3.760

-Cc1cccc(c1)[N+](=O)[O-],4.040

-Cc1cccc2c1cccc2,5.001

-Cc1ccccc1C,3.791

-Cc1ccccc1O,3.863

-CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,2.359

-Cc1csc2c1cccc2,4.756

-ClC(=C(Cl)Cl)Cl,4.002

-ClC(=C)Cl,3.280

-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,8.067

-ClC(=O)C(C)(C)C,2.576

-ClC(C(Cl)(Cl)Cl)(Cl)Cl,4.927

-ClC(C(Cl)(Cl)Cl)Cl,4.186

-ClC(C(Cl)Cl)Cl,3.460

-ClC(C(F)(F)F)Cl,3.954

-ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,8.271

-ClC(Cl)(Cl)Cl,3.643

-ClC(Cl)Cl,3.254

-ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,6.720

-ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,6.508

-ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,5.300

-ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.210

-ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.777

-ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.623

-ClC=C(Cl)Cl,3.485

-ClC=CCl,2.642

-ClCC(CCl)Cl,3.655

-ClCC(Cl)(Cl)Cl,3.842

-ClCC(Cl)C,3.339

-ClCC1CO1,3.587

-ClCC=CCl,4.322

-ClCCCl,2.490

-ClCCOCOCCCl,2.937

-ClCCP(=O)(O)O,3.044

-Clc1c(Cl)ccc(c1Cl)Cl,5.600

-Clc1c(Cl)cccc1Cl,4.750

-Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,5.560

-Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,7.610

-Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,8.780

-Clc1cc(C)c(c(c1)Cl)O,5.632

-Clc1cc(Cl)c(c(c1)Cl)Cl,4.874

-Clc1cc(Cl)c(c(c1)Cl)O,4.495

-Clc1cc(Cl)c(c(c1Cl)Cl)Cl,4.674

-Clc1cc(Cl)c(cc1N)Cl,4.761

-Clc1cc(Cl)c(cc1O)Cl,4.864

-Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,8.440

-Clc1cc(Cl)c(cc1c1ccccc1)Cl,5.640

-Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,5.878

-Clc1cc(cc(c1)Cl)[N+](=O)[O-],4.434

-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,4.257

-Clc1ccc(c(c1)C)O,5.691

-Clc1ccc(c(c1)Cl)C,5.420

-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,4.713

-Clc1ccc(c(c1)Cl)Cl,4.830

-Clc1ccc(c(c1)Cl)N,5.430

-Clc1ccc(c(c1)Cl)O,4.797

-Clc1ccc(c(c1)Cl)[N+](=O)[O-],4.660

-Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,6.989

-Clc1ccc(c(c1)N)Cl,4.742

-Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,6.109

-Clc1ccc(c(c1)[N+](=O)[O-])C,4.268

-Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,6.650

-Clc1ccc(cc1)Cl,4.138

-Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,4.992

-Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,4.711

-Clc1ccc(cc1)[N+](=O)[O-],4.310

-Clc1ccc(cc1)c1ccc(cc1Cl)Cl,6.209

-Clc1ccc(cc1)c1ccccc1,5.626

-Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,8.160

-Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,6.990

-Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,6.212

-Clc1ccc2c(c1)cccc2,5.500

-Clc1cccc(c1)Cl,4.304

-Clc1cccc(c1)[N+](=O)[O-],3.840

-Clc1cccc(c1)c1ccccc1,5.641

-Clc1cccc2c1cccc2,5.009

-Clc1ccccc1,3.918

-Clc1ccccc1Cl,4.787

-CN1C2=C(C(=O)N(C1=O)C)NC=N2,2.572

-CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,4.900

-CN1C=NC2=C1C(=O)N(C(=O)N2C)C,3.028

-FCC(F)(F)F,2.018

-C1=C(C(=O)NC(=O)N1)F,3.716

-OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,3.742

-Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,4.579

-Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,5.754

-CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,4.835

-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,8.582

-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,8.678

-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,9.945

-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.063

-N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,2.533

-N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,6.475

-N#CSCSC#N,6.251

-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,9.133

-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,10.047

-N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,4.920

-N#Cc1ncccn1,3.340

-NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,2.928

-NC(=O)C=C,2.649

-NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,4.270

-NC(=O)N1c2ccccc2C=Cc2c1cccc2,4.234

-NC(=O)c1c(Cl)cccc1Cl,2.348

-NC(=S)N,3.884

-NC(=S)Nc1ccccc1,3.476

-NCC=C,3.133

-NCCN,3.358

-NNC(=O)c1ccncc1,3.775

-Nc1cc(Cl)cc(c1)Cl,5.160

-Nc1ccc(c(c1Cl)Cl)Cl,5.430

-Nc1ccc(cc1)Cl,6.409

-Nc1cccc(c1)N,4.263

-Nc1ccccc1,5.371

-C1CC(OC1CO)N2C=CC(=NC2=O)N,2.072

-Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,4.404

-O1CC1,2.332

-O1CC1c1ccccc1,4.018

-O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],5.301

-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,8.112

-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,7.802

-O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,7.478

-O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,6.394

-O=C1C=C(C)C(=O)C(=C1C)C,5.001

-O=C1C=C(C)C(=O)c2c1cccc2,5.545

-O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,4.249

-O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,5.170

-O=C1CNC(=S)N1,3.769

-O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],3.508

-O=C1NCCN1,1.188

-O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,3.884

-O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,4.566

-O=CCCCC=O,3.788

-O=CN(C)C,0.704

-O=Cc1ccc(c(c1O)O)O,3.669

-O=Cc1ccccc1,3.976

-O=N(=O)c1ccccc1O,4.024

-O=NN(c1ccccc1)c1ccccc1,4.403

-O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,5.512

-O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,4.225

-O=S1(=O)C=Cc2c1cccc2,4.072

-O=S1(=O)c2ccccc2c2c1cccc2,4.570

-O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.075

-O=C1NC(=S)NC=C1,4.221

-O=C1Oc2ccccc2C=C1,4.032

-CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,3.220

-O=S1c2ccccc2-c2ccccc12,4.001

-OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,4.501

-OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,3.599

-OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,4.560

-OC(=O)CN(CC(=O)O)CC(=O)O,2.736

-OC(=O)COc1ccc(cc1C)Cl,3.047

-OC(=O)COc1ccc(cc1Cl)Cl,3.783

-OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,4.187

-OC(=O)c1ccccc1O,3.068

-OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,3.644

-OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,4.010

-OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,3.917

-OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,3.902

-OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,3.277

-OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,4.305

-OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,3.961

-OCC(C)C,1.820

-OCC(Cl)(Cl)Cl,3.002

-OCCNCCO,2.957

-OCCO,0.122

-OCCOCC,1.070

-OCCOCCOCC,1.530

-OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,3.077

-OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,3.025

-OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,3.088

-OC1CC(=CC(C1O)O)C(=O)O,3.177

-OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,5.291

-Oc1ccc(c(c1)C)Cl,4.852

-Oc1ccc(cc1)Br,4.464

-Oc1ccc(cc1)Cl,4.426

-Oc1ccc(cc1)[N+](=O)[O-],4.016

-Oc1ccc(cc1)c1ccccc1,4.668

-Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,4.962

-Oc1ccc2c(c1)cccc2,4.610

-Oc1ccccc1,3.850

-Oc1ccccc1Cl,4.238

-Oc1ccccc1c1ccccc1,5.380

-S=C1NCCN1,3.589

-S=C=NC(=O)c1ccccc1,4.932

-S=C=NCCc1ccccc1,6.099

-S=C=NCc1ccccc1,6.540

-S=C=Nc1ccc(cc1)N=C=S,6.399

-S=C=Nc1ccccc1,6.131

-S=C=S,4.560

-S=P(N1CC1)(N1CC1)N1CC1,2.540

-SC1=Nc2ccccc2S1,4.494

-SCC(C(CS)O)O,3.758

-[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,4.168

-[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],3.850

-[O-][N+](=O)OCCOCCO[N+](=O)[O-],3.339

-[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],5.441

-[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,3.138

-[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,4.790

-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,4.390

-[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,3.430

-[O-][N+](=O)c1ccc(c(c1)C)C,3.978

-[O-][N+](=O)c1ccc(c(c1)Cl)N,4.489

-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,3.718

-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,5.402

-[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,4.606

-[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],3.591

-[O-][N+](=O)c1cccc(c1C)C,4.558

-[O-][N+](=O)c1cccc(c1C)Cl,4.611

-[O-][N+](=O)c1cccc(c1Cl)Cl,4.620

-[O-][N+](=O)c1ccccc1,3.615

-[O-][N+](=O)c1ccccc1C,4.140

-c1cc2cccc3c2c(c1)CC3,3.575

-c1cc[n+]2c(c1)c1cccc[n+]1CC2,5.010

-c1ccc(cc1)Oc1ccccc1,5.433

-c1ccc(cc1)c1ccccc1,4.909

-c1ccc2c(c1)[nH]c1c2cccc1,4.700

-c1ccc2c(c1)[nH]cc2,5.069

-c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,6.004

-c1ccc2c(c1)c1cccc3c1c2ccc3,6.281

-c1ccc2c(c1)c1ccccc1cc2,5.406

-c1ccc2c(c1)cc1c(c2)cccc1,6.700

-c1ccc2c(c1)ccc1c2c2ccccc2o1,4.737

-c1ccc2c(c1)ccc1c2c2ccccc2s1,6.027

-c1ccc2c(c1)cccc2,4.147

-c1ccc2c(c1)cncc2,3.711

-c1ccc2c(c1)nc1c(c2)cccc1,4.851

-c1ccc2c(c1)nccc2,3.530

-c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,3.619

-c1ccc2c(c1)sc1c2cccc1,5.597

-c1ccc2c(c1)scc2,3.357

-c1cccnc1,1.815

-c1cccs1,2.421

-c1coc(c1)CNc1ncnc2c1[nH]cn2,5.054

-BrC1CCCCC1,3.890

-C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,4.779

-C=C1C2CCC(C1(C)C)C2,3.792

-C=CC=O,5.993

-CC#N,1.057

-CC(=O)OC(C1CCC(=CC1)C)(C)C,4.886

-CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,5.541

-CC(=S)N,3.638

-CC(CC(O)(C)C)O,1.220

-CC(COc1ccccc1)O,2.614

-CC(OC(=O)Nc1cccc(c1)Cl)C,4.762

-CC(OP(=O)(OC(C)C)C)C,2.829

-CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,5.370

-CC1CCCCC1,4.819

-CCCCCC=O,4.039

-CCCCCCCC,5.470

-CCCCCCCCCC,5.299

-CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,6.194

-CCCCNC(=S)NCCCC,3.520

-CCCCOP(=O)(OCCCC)OCCCC,4.862

-CCCCSP(=O)(SCCCC)SCCCC,7.676

-CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,4.943

-CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,7.012

-CCN(C(=O)SCc1ccc(cc1)Cl)CC,5.548

-CCN(C(=O)c1cccc(c1)C)CC,3.078

-CCN(C(=S)SSC(=S)N(CC)CC)CC,5.976

-CCNC(=S)N,3.936

-CCNCC,3.118

-CCNc1ccccc1,5.460

-CCNc1nc(NC(C)C)nc(n1)Cl,3.601

-CCNc1nc(NCC)nc(n1)SC,3.630

-CCOC(=O)C,2.090

-CCOP(=O)(N1CCSC1=O)SC(CC)C,5.762

-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,6.560

-CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,8.113

-CCOP(=S)(OP(=S)(OCC)OCC)OCC,9.150

-CCc1ccccc1,4.502

-CN(C(=N)N=C(N)N)C,1.983

-CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,5.551

-CN=C=S,5.418

-CNC,2.958

-CNC(=O)ON=C(SC)C,6.964

-CNC(=O)Oc1ccccc1OC(C)C,4.910

-CNC(=S)NC,3.825

-CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,5.783

-CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,6.389

-COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,4.071

-COC(=O)Nc1nc2c([nH]1)cccc2,6.119

-COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,2.506

-COP(=O)(OC=C(Cl)Cl)OC,9.099

-COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,5.600

-COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,8.028

-COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,7.087

-COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,3.794

-CS(=O)C,0.495

-C[n+]1ccc(cc1)c1cc[n+](cc1)C,4.823

-Cc1c2ccccc2cc2c1cccc2,6.190

-Cc1cc(C)cc(c1)C,4.300

-Cc1ccc(cc1)[N+](=O)[O-],4.010

-Cc1cccc(c1O)C,4.038

-Cc1ccccc1,3.002

-Cc1ccccc1N,5.312

-ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,5.513

-ClCC(Cl)Cl,3.492

-ClCCCCl,2.608

-ClCCOCCCl,2.778

-ClCCl,2.659

-ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,5.389

-Clc1c(N)cc(c(c1Cl)Cl)Cl,5.559

-Clc1c(O)cc(c(c1Cl)Cl)Cl,5.760

-Clc1cc(Cl)c(c(c1Cl)O)Cl,5.610

-Clc1cc(Cl)c(cc1C)Cl,5.550

-Clc1ccc(c(c1)[N+](=O)[O-])Cl,4.251

-Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,7.509

-Clc1ccc(c(c1)c1ccccc1Cl)Cl,6.670

-Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,5.020

-Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,4.821

-Clc1ccccc1c1ccccc1,5.422

-N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,6.210

-NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],3.839

-Nc1ccc(c(c1)Cl)Cl,5.437

-Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,5.381

-Nc1cccc(c1)Cl,6.108

-Nc1ccccc1Cl,5.190

-NC1=NC(=S)c2nc[nH]c2N1,4.006

-O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,4.535

-O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,8.164

-O=C1CCCN1C,4.906

-O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,4.022

-O=C1NCC(O1)COc1cc(C)cc(c1)C,3.470

-O=Cc1ccccc1O,4.462

-OC(=O)/C=C\C(=O)O,2.764

-OC(=O)C(Oc1ccc(cc1)Cl)(C)C,3.474

-OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,3.103

-OC(=O)CNCP(=O)(O)O,3.908

-OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,4.121

-OCCCl,2.579

-OCCN(C)C,2.959

-OCCOCCOCCO,0.460

-Oc1c(Cl)cc(c(c1Cl)Cl)Cl,6.110

-Oc1cc(Cl)c(c(c1)Cl)Cl,5.461

-S=C(Nc1ccccc1)Nc1ccccc1,3.531

-S=C1SSC2=NCCN12,5.922

-[O-][N+](=O)c1ccccc1Cl,3.640

-c1cc2ccc3c4c2c(c1)ccc4ccc3,6.173

-c1ccc(cc1)NNc1ccccc1,4.651

-c1ccc2c(c1)Oc1c(C2)cccc1,3.953

-c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,6.219

-c1ccc2c(c1)oc1c2cccc1,4.995

-c1ccccc1,2.480

diff --git a/regression/daphnia_magna_log10.json b/regression/daphnia_magna_log10.json
deleted file mode 100644
index b5c19a5..0000000
--- a/regression/daphnia_magna_log10.json
+++ /dev/null
@@ -1,5 +0,0 @@
-{ "species": "Daphnia magna",
-  "endpoint": "Acute toxicity",
-  "source": "http://michem.disat.unimib.it/chm/download/toxicity.htm",
-  "unit": "mol/L"
-}