From 451bbea730e5a3c6e1e84ed05a628151875201c6 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Thu, 14 Jan 2016 11:01:31 +0100
Subject: paper additions, LOAEL-rat-combined

---
 original/Mazzatorta_Ames_2007.pdf  |  Bin 0 -> 88124 bytes
 original/ci8001974[1].pdf          |  Bin 0 -> 621390 bytes
 paper/functional-groups.csv        |  169 ------
 paper/functional-groups.rb         |    2 +-
 paper/loael.rst                    |   31 ++
 regression/LOAEL-rat-combined.csv  | 1061 ++++++++++++++++++++++++++++++++++++
 regression/LOAEL-rat-combined.json |    5 +
 7 files changed, 1098 insertions(+), 170 deletions(-)
 create mode 100644 original/Mazzatorta_Ames_2007.pdf
 create mode 100644 original/ci8001974[1].pdf
 create mode 100644 regression/LOAEL-rat-combined.csv
 create mode 100644 regression/LOAEL-rat-combined.json

diff --git a/original/Mazzatorta_Ames_2007.pdf b/original/Mazzatorta_Ames_2007.pdf
new file mode 100644
index 0000000..e3fe2a8
Binary files /dev/null and b/original/Mazzatorta_Ames_2007.pdf differ
diff --git a/original/ci8001974[1].pdf b/original/ci8001974[1].pdf
new file mode 100644
index 0000000..6bf735a
Binary files /dev/null and b/original/ci8001974[1].pdf differ
diff --git a/paper/functional-groups.csv b/paper/functional-groups.csv
index 414c28c..0e2b4ca 100644
--- a/paper/functional-groups.csv
+++ b/paper/functional-groups.csv
@@ -4,11 +4,9 @@ Tertiary_carbon, 91, 73
 Quaternary_carbon, 58, 60
 Alkene, 39, 30
 Alkyne, 5, 8
-Allene, 0, 0
 Alkylchloride, 71, 41
 Alkylfluoride, 52, 74
 Alkylbromide, 5, 3
-Alkyliodide, 0, 0
 Alcohol, 44, 27
 Primary_alcohol, 12, 2
 Secondary_alcohol, 23, 10
@@ -18,8 +16,6 @@ Dialkylthioether, 14, 6
 Alkylarylether, 62, 90
 Diarylether, 35, 47
 Alkylarylthioether, 11, 10
-Diarylthioether, 3, 0
-Oxonium, 0, 0
 Amine, 66, 41
 Primary_aliph_amine, 8, 3
 Secondary_aliph_amine, 2, 2
@@ -27,74 +23,31 @@ Tertiary_aliph_amine, 16, 9
 Quaternary_aliph_ammonium, 1, 6
 Primary_arom_amine, 26, 15
 Secondary_arom_amine, 2, 1
-Tertiary_arom_amine, 19, 0
-Quaternary_arom_ammonium, 0, 0
 Secondary_mixed_amine, 8, 3
 Tertiary_mixed_amine, 14, 7
-Quaternary_mixed_ammonium, 0, 0
 Ammonium, 1, 6
-Alkylthiol, 0, 0
 Dialkylthioether, 10, 4
 Alkylarylthioether, 10, 10
 Disulfide, 4, 2
-1,2-Aminoalcohol, 5, 0
 1,2-Diol, 12, 3
-1,1-Diol, 1, 0
-Hydroperoxide, 0, 0
-Peroxo, 0, 0
-Organolithium_compounds, 0, 0
-Organomagnesium_compounds, 0, 0
 Organometallic_compounds, 1, 5
 Aldehyde, 3, 1
 Ketone, 21, 25
-Thioaldehyde, 0, 0
-Thioketone, 0, 0
-Imine, 0, 0
-Immonium, 0, 0
-Oxime, 0, 0
 Oximether, 7, 15
 Acetal, 13, 13
-Hemiacetal, 1, 0
-Aminal, 1, 0
-Hemiaminal, 0, 0
-Thioacetal, 0, 0
-Thiohemiacetal, 0, 0
 Halogen_acetal_like, 13, 14
 Acetal_like, 34, 30
-Halogenmethylen_ester_and_similar, 1, 0
 NOS_methylen_ester_and_similar, 18, 19
 Hetero_methylen_ester_and_similar, 19, 19
-Cyanhydrine, 0, 0
 Chloroalkene, 39, 21
-Fluoroalkene, 0, 1
 Bromoalkene, 1, 2
-Iodoalkene, 1, 0
 Enol, 4, 5
-Endiol, 2, 0
 Enolether, 2, 4
-Enolester, 0, 6
-Enamine, 0, 1
-Thioenol, 0, 0
 Thioenolether, 1, 1
-Acylchloride, 0, 0
-Acylfluoride, 0, 0
-Acylbromide, 0, 0
-Acyliodide, 0, 0
-Acylhalide, 0, 0
 Carboxylic_acid, 33, 38
-Carboxylic_ester, 0, 0
 Lactone, 11, 10
-Carboxylic_anhydride, 1, 0
 Carboxylic_acid_derivative, 215, 227
-Carbothioic_acid, 0, 0
 Carbothioic_S_ester, 1, 1
-Carbothioic_S_lactone, 0, 0
-Carbothioic_O_ester, 0, 0
-Carbothioic_O_lactone, 0, 0
-Carbothioic_halide, 0, 0
-Carbodithioic_acid, 0, 0
-Carbodithioic_ester, 0, 0
-Carbodithiolactone, 0, 0
 Amide, 38, 60
 Primary_amide, 2, 1
 Secondary_amide, 22, 36
@@ -102,78 +55,33 @@ Tertiary_amide, 15, 23
 Lactam, 12, 18
 Alkyl_imide, 5, 4
 N_hetero_imide, 6, 3
-Imide_acidic, 0, 0
-Thioamide, 0, 0
-Thiolactam, 0, 0
-Oximester, 0, 0
 Amidine, 3, 4
-Hydroxamic_acid, 0, 0
 Hydroxamic_acid_ester, 1, 1
-Imidoacid, 0, 0
-Imidoacid_cyclic, 0, 2
-Imidoester, 0, 0
 Imidolactone, 13, 32
-Imidothioacid, 0, 0
-Imidothioacid_cyclic, 0, 0
-Imidothioester, 0, 0
 Imidothiolactone, 1, 1
 Amidine, 3, 5
 Imidolactam, 3, 2
-Imidoylhalide, 0, 0
 Imidoylhalide_cyclic, 10, 19
-Amidrazone, 0, 0
 Alpha_aminoacid, 1, 1
-Alpha_hydroxyacid, 0, 0
-Peptide_middle, 0, 0
-Peptide_C_term, 0, 0
-Peptide_N_term, 1, 0
-Carboxylic_orthoester, 0, 0
-Ketene, 0, 0
-Ketenacetal, 0, 0
 Nitrile, 35, 39
-Isonitrile, 0, 0
 Vinylogous_carbonyl_or_carboxyl_derivative, 70, 97
 Vinylogous_acid, 9, 8
 Vinylogous_ester, 113, 120
 Vinylogous_amide, 19, 24
 Vinylogous_halide, 11, 27
-Carbonic_acid_dieester, 0, 2
-Carbonic_acid_esterhalide, 0, 0
-Carbonic_acid_monoester, 0, 0
 Carbonic_acid_derivatives, 109, 131
-Thiocarbonic_acid_dieester, 0, 0
-Thiocarbonic_acid_esterhalide, 0, 0
-Thiocarbonic_acid_monoester, 0, 0
 Urea, 23, 21
 Thiourea, 4, 4
-Isourea, 0, 1
 Isothiourea, 1, 3
 Guanidine, 6, 7
-Carbaminic_acid, 0, 0
 Urethan, 34, 35
 Biuret, 1, 4
-Semicarbazide, 0, 0
-Carbazide, 0, 0
 Semicarbazone, 1, 3
-Carbazone, 0, 0
-Thiosemicarbazide, 1, 0
-Thiocarbazide, 0, 0
-Thiosemicarbazone, 0, 0
-Thiocarbazone, 0, 0
-Isocyanate, 0, 0
-Cyanate, 0, 0
-Isothiocyanate, 0, 0
-Thiocyanate, 0, 0
-Carbodiimide, 0, 0
-Orthocarbonic_derivatives, 0, 0
 Phenol, 27, 9
-1,2-Diphenol, 2, 0
 Arylchloride, 142, 163
 Arylfluoride, 22, 41
 Arylbromide, 4, 8
 Aryliodide, 1, 4
-Arylthiol, 0, 0
-Iminoarene, 0, 1
 Oxoarene, 32, 29
 Thioarene, 1, 2
 Hetero_N_basic_H, 17, 11
@@ -182,114 +90,38 @@ Hetero_N_nonbasic, 127, 191
 Hetero_O, 10, 12
 Hetero_S, 17, 18
 Heteroaromatic, 147, 205
-Nitrite, 0, 0
-Thionitrite, 0, 0
-Nitrate, 0, 0
 Nitro, 42, 31
-Nitroso, 0, 0
-Azide, 0, 0
-Acylazide, 0, 0
-Diazo, 0, 0
-Diazonium, 0, 0
-Nitrosamine, 0, 0
-Nitrosamide, 0, 0
-N-Oxide, 0, 1
-Hydrazine, 1, 0
-Hydrazone, 1, 0
-Hydroxylamine, 3, 0
 Sulfon, 3, 14
 Sulfoxide, 2, 3
-Sulfonium, 0, 0
-Sulfuric_acid, 0, 0
-Sulfuric_monoester, 0, 0
-Sulfuric_diester, 0, 0
-Sulfuric_monoamide, 1, 0
-Sulfuric_diamide, 0, 0
-Sulfuric_esteramide, 0, 1
 Sulfuric_derivative, 5, 8
-Sulfonic_acid, 4, 0
 Sulfonamide, 6, 9
-Sulfonic_ester, 1, 0
-Sulfonic_halide, 0, 0
 Sulfonic_derivative, 24, 29
-Sulfinic_acid, 0, 0
-Sulfinic_amide, 0, 0
-Sulfinic_ester, 0, 0
-Sulfinic_halide, 0, 0
-Sulfinic_derivative, 0, 0
-Sulfenic_acid, 0, 0
-Sulfenic_amide, 0, 0
-Sulfenic_ester, 0, 0
-Sulfenic_halide, 0, 0
 Sulfenic_derivative, 48, 34
-Phosphine, 0, 0
-Phosphine_oxide, 0, 0
-Phosphonium, 0, 0
-Phosphorylen, 0, 0
 Phosphonic_acid, 5, 5
 Phosphonic_monoester, 1, 1
 Phosphonic_diester, 2, 1
-Phosphonic_monoamide, 0, 0
-Phosphonic_diamide, 0, 0
-Phosphonic_esteramide, 0, 0
 Phosphonic_acid_derivative, 10, 7
-Phosphoric_acid, 0, 0
-Phosphoric_monoester, 0, 0
-Phosphoric_diester, 0, 0
 Phosphoric_triester, 10, 3
-Phosphoric_monoamide, 0, 0
-Phosphoric_diamide, 0, 0
-Phosphoric_triamide, 0, 0
-Phosphoric_monoestermonoamide, 0, 0
 Phosphoric_diestermonoamide, 3, 2
-Phosphoric_monoesterdiamide, 0, 0
 Phosphoric_acid_derivative, 70, 44
 Phosphinic_acid, 1, 1
-Phosphinic_ester, 0, 0
-Phosphinic_amide, 0, 0
 Phosphinic_acid_derivative, 1, 1
-Phosphonous_acid, 0, 0
-Phosphonous_monoester, 0, 0
-Phosphonous_diester, 0, 0
-Phosphonous_monoamide, 0, 0
-Phosphonous_diamide, 0, 0
-Phosphonous_esteramide, 0, 0
-Phosphonous_derivatives, 0, 0
-Phosphinous_acid, 0, 0
-Phosphinous_ester, 0, 0
-Phosphinous_amide, 0, 0
-Phosphinous_derivatives, 0, 0
 Quart_silane, 1, 2
-Non-quart_silane, 0, 0
-Silylmonohalide, 0, 0
-Het_trialkylsilane, 0, 0
-Dihet_dialkylsilane, 0, 0
-Trihet_alkylsilane, 0, 0
-Silicic_acid_derivative, 0, 0
-Trialkylborane, 0, 0
-Boric_acid_derivatives, 0, 0
-Boronic_acid_derivative, 0, 0
-Borohydride, 0, 0
-Quaternary_boron, 0, 0
 Aromatic, 402, 396
 Heterocyclic, 228, 272
 Epoxide, 11, 2
-NH_aziridine, 0, 0
 Spiro, 3, 10
 Annelated_rings, 97, 73
 Bridged_rings, 8, 4
 Sugar_pattern_1, 10, 9
 Sugar_pattern_2, 6, 7
 Sugar_pattern_combi, 4, 5
-Sugar_pattern_2_reducing, 1, 0
 Sugar_pattern_2_alpha, 1, 1
 Sugar_pattern_2_beta, 1, 1
 Conjugated_double_bond, 207, 213
 Conjugated_tripple_bond, 10, 19
 Cis_double_bond, 31, 19
 Trans_double_bond, 31, 19
-Mixed_anhydrides, 1, 0
-Halogen_on_hetero, 0, 0
 Halogen_multi_subst, 1, 6
 Trifluoromethyl, 44, 63
 C_ONS_bond, 520, 484
@@ -301,7 +133,6 @@ Salt, 26, 45
 1,5-Tautomerizable, 124, 148
 Rotatable_bond, 488, 462
 Michael_acceptor, 33, 33
-Dicarbodiazene, 0, 0
 CH-acidic, 60, 73
 CH-acidic_strong, 1, 4
 Chiral_center_specified, 1, 2
diff --git a/paper/functional-groups.rb b/paper/functional-groups.rb
index e961b92..9da2a18 100644
--- a/paper/functional-groups.rb
+++ b/paper/functional-groups.rb
@@ -20,7 +20,7 @@ table = []
       new.compounds.each do |c|
         newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
       end
-      puts "#{name}, #{oldcount}, #{newcount}"
+      puts "#{name}, #{oldcount}, #{newcount}" if oldcount > 0 and newcount > 0
     else
       p name, smarts
     end
diff --git a/paper/loael.rst b/paper/loael.rst
index 50b7a6a..482a70d 100644
--- a/paper/loael.rst
+++ b/paper/loael.rst
@@ -32,3 +32,34 @@ with "identical" values
   r^2: 0.6106457754533314
   RMSE: 1.2228212261024438
   MAE: 0.801626064534318
+
+Methods
+-------
+
+Fingerprints
+............
+
++ OB Fingerprints (add MNA)
+- Fingerprint counts
+- Physchem Descriptors (OB only?)
+
+Feature selection
+.................
+
++ none
+* t-test (nonparam?) (qual)
+- correlation (quant)
+
+Similarity calculation
+......................
+
++ tanimoto
+* weighted tanimoto
+- cosine
+- wighted cosine
+
+Regression
+..........
+
++ weighted majority vote
+* local linear regression
diff --git a/regression/LOAEL-rat-combined.csv b/regression/LOAEL-rat-combined.csv
new file mode 100644
index 0000000..0e575f6
--- /dev/null
+++ b/regression/LOAEL-rat-combined.csv
@@ -0,0 +1,1061 @@
+SMILES,LOAEL_log_mmol_kg_bw_day
+C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],2.12309380508316
+O1C(=O)C(O)=C(O)C1C(O)CO,1.76137662853832
+C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.95101092705237
+c(cccc1)(c1)C(C)C,2.41523206875268
+O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.66642980233607
+O=C(OCC)c(c(ccc1)C(=O)OCC)c1,1.69992305435084
+O=C(OC(OC(OC1C)C)C1)C,3.14412407646651
+Oc(c(ccc1)C)c1C,4.30879341594785
+Oc(ccc(c1C)C)c1,3.94081663065326
+O=C(OCC)C=C,2.60605102798022
+c(cccc1)(c1)CC,2.41532120099855
+OCCO,2.39492662325430
+c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2.04964162538818
+O=C,2.56368333860036
+O=C(O)C=CC(=O)O,2.03090237239810
+OCC(O)CO,1.12645271808123
+O=C(OC)c(ccc(O)c1)c1,2.00617304782278
+O=C(OCCC)c(ccc(O)c1)c1,2.07966468441907
+CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.87687871256153
+OC(C(CCC1C)C(C)C)C1,2.42080757876423
+O=C(O)C(=C)C,2.54049719303574
+O=C(OC)c(c(O)ccc1)c1,2.62596180611118
+Oc(cccc1)c1,2.43708305310291
+O=C(OCCC)c(cc(O)c(O)c1O)c1,2.3902301635117
+OCC(O)C1C(O)=C(O)C(=O)O1,2.05436782171583
+c(cccc1)(c1)C=C,3.69543631002744
+O=Cc(occ1)c1,3.20450009536782
+NCCNc1cccc2ccccc12,3.37247609215110
+CN(C)(C)CCCl,2.64921593816204
+O=C(Nc(ccc(c1)C(=O)CCl)c1)C,2.12695072080225
+c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.04444942813338
+CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),4.491054148917
+O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2.36568501290040
+O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,3.02438986505162
+Cc1cccc(CC)c1N(C(=O)CCl)COCC,3.73201897895503
+C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],3.32865137721601
+CCc1cccc(CC)c1N(COC)C(=O)CCl,4.25489772423536
+O=C(Nc(ccc(OCC)c1N)c1)C,2.21459876477238
+Oc(ccc(N)c1)c1,2.20160364320713
+CC(N)CC(=CC=C1)C=C1,4.43202666692597
+O(c(ccc(c1)C=CC)c1)C,2.63429468422019
+COc1ccc(N)cc1,2.41466474972438
+O=C(O)c(c(N)ccc1)c1,1.69766082403086
+Clc2cccc(c2)c1ccccc1,4.67360340221543
+O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,3.30147753146833
+n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,5.00327683569969
+COC(=O)NS(=O)(=O)c1ccc(N)cc1,3.10691015775373
+S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.94520088604013
+CNC(=O)Oc1ccccc1OC(C)C,3.62167823549204
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.07003600375764
+O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,2.99569446127058
+c(c(cccc1)c1)(cccc2)c2,2.79016633269067
+BrC(Cl)Cl,3.10044647372987
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.46372003271591
+O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,4.11054922260167
+CC1=C(SCCO1)C(=O)Nc2ccccc2,3.89450458533419
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.18118555259066
+O=C(O)CCl,3.49829685836143
+ClC(=CC=C1N)C=C1,4.32760254782945
+CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,4.57623015760927
+n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,4.15566728690676
+OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,2.91745349144784
+S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.65653611167129
+CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4.86289269710557
+C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,2.85087205247326
+n1c(N)nc(N)nc1NC2CC2,4.04449742637606
+COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.82212129862366
+O=C(O)C(Cl)(Cl)C,3.70545399970477
+Nc1cc(N)c(O)cc1,3.69597355155454
+FC(F)(Cl)Cl,2.90638355650622
+ClCCl,3.23010431252803
+O=P(OC)(OC)OC=C(Cl)Cl,4.98261676287965
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.26774140719551
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.88185159467056
+CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,3.2998650117386
+O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.58922787551359
+CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.32277979319225
+O=C(NC)CSP(OC)(OC)=S,5.96238343177818
+COc1ccc(N)c(OC)c1,2.74428856020296
+COP(=O)OC,3.04158586769746
+CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,3.72891101170516
+CN(C)C(=O)C(c1ccccc1)c2ccccc2,3.90184372972497
+N(c(cccc1)c1)c(cccc2)c2,3.73709625897028
+C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50194904825203
+CCOP(=S)(OCC)SCCSCC,6.43839047104826
+NC(=S)NNC(N)=S,2.20039466208170
+O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.58938077582749
+O=P(O)(O)CCCl,2.98375855767924
+O=C(OCC)C(O1)C1(c(cccc2)c2)C,3.07133013436744
+COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,4.30008455052816
+CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.11967251914367
+c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.30355258529792
+S=P(OCC)(Sc1ccccc1)CC,5.192858916992
+n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,4.19021010110931
+C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.76466896003284
+O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,5.17048924956396
+O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,3.70296927879496
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diff --git a/regression/LOAEL-rat-combined.json b/regression/LOAEL-rat-combined.json
new file mode 100644
index 0000000..10b52ac
--- /dev/null
+++ b/regression/LOAEL-rat-combined.json
@@ -0,0 +1,5 @@
+{
+  "species": "Rat",
+  "endpoint": "Lowest observed adverse effect level (LOAEL)",
+  "unit": "mmol/kg_bw/day"
+}
-- 
cgit v1.2.3