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Showing metabocard for 2-Methylenecyclopropaneacetic Acid (HMDB0244327)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:29:31 UTC
Update Date2021-09-26 22:52:00 UTC
HMDB IDHMDB0244327
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methylenecyclopropaneacetic Acid
Description2-(2-methylidenecyclopropyl)acetic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review very few articles have been published on 2-(2-methylidenecyclopropyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methylenecyclopropaneacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methylenecyclopropaneacetic Acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)


  Mrv1533004171521062D          

  8  8  0  0  0  0            999 V2000
    0.9526    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

HMDB0244327
     RDKit          3D
2-Methylenecyclopropaneacetic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.4363    1.7241   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.5307   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.9223   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.4965    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.0978   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1420   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -0.5299   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.1989   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.9612   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    2.5268   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.0448    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.4227   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.3930    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.6422   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.8035    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5529    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)


  Mrv1533004171521062D          

  8  8  0  0  0  0            999 V2000
    0.9526    2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244327

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1CC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)

> <INCHI_KEY>
QJBXAEKEXKLLLZ-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
112.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.498263783536062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methylidenecyclopropyl)acetic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.6844252766666667

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.657229750579299

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
28.9441

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methylidenecyclopropyl)acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

HMDB0244327
     RDKit          3D
2-Methylenecyclopropaneacetic Acid
 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.4363    1.7241   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.5307   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.9223   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.4965    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -1.0978   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.1420   -0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -0.5299   -1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.1989   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.9612   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    2.5268   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -1.0448    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.4227   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.3930    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.6422   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.8035    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    1.5529    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.778   5.509   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.778   3.969   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.112   3.199   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    7                                                       
CONECT    7    6    5    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

COMPND    HMDB0244327
HETATM    1  C1  UNL     1      -1.436   1.724  -0.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.100   0.531  -0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.618  -0.922  -0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.267  -0.497   0.446  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.902  -1.098  -0.272  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.926  -0.142  -0.665  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.948  -0.530  -1.271  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.788   1.199  -0.379  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.358   1.961  -1.152  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.727   2.527  -0.506  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.469  -1.045   0.612  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.672  -1.423  -1.080  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.233  -0.393   1.558  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.568  -1.642  -1.165  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.385  -1.803   0.470  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.363   1.553   0.398  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3    4
CONECT    3    4   11   12
CONECT    4    5   13
CONECT    5    6   14   15
CONECT    6    7    7    8
CONECT    8   16
END
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SMILES for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

OC(=O)CC1CC1=C
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INCHI for HMDB0244327 (2-Methylenecyclopropaneacetic Acid)

InChI=1S/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(2-Methylidenecyclopropyl)acetateGenerator
MCPPAMeSH
Methylenecyclopropaneacetic acidMeSH
Methylenecyclopropylacetic acid, sodium saltMeSH
Methylenecyclopropylacetic acidMeSH
Chemical FormulaC6H8O2
Average Molecular Weight112.128
Monoisotopic Molecular Weight112.052429498
IUPAC Name2-(2-methylidenecyclopropyl)acetic acid
Traditional Name(2-methylidenecyclopropyl)acetic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC1CC1=C
InChI Identifier
InChI=1S/C6H8O2/c1-4-2-5(4)3-6(7)8/h5H,1-3H2,(H,7,8)
InChI KeyQJBXAEKEXKLLLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.95ALOGPS
logP0.68ChemAxon
logS0.01ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability11.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.17630932474
DeepCCS[M-H]-119.36530932474
DeepCCS[M-2H]-155.90430932474
DeepCCS[M+Na]+130.74830932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+128.832859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-125.132859911
AllCCS[M+HCOO]-127.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1673 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1214.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid361.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid118.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid275.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid407.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)127.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid731.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid261.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid924.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate524.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water215.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylenecyclopropaneacetic AcidOC(=O)CC1CC1=C1863.0Standard polar33892256
2-Methylenecyclopropaneacetic AcidOC(=O)CC1CC1=C950.9Standard non polar33892256
2-Methylenecyclopropaneacetic AcidOC(=O)CC1CC1=C996.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylenecyclopropaneacetic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9000000000-711fb89ef338fcceba772021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylenecyclopropaneacetic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylenecyclopropaneacetic Acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylenecyclopropaneacetic Acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 10V, Positive-QTOFsplash10-014i-9000000000-316bf045debf885ce6142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 20V, Positive-QTOFsplash10-0gb9-9000000000-ec6834d2810e1955a94f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 40V, Positive-QTOFsplash10-0udi-9000000000-fbc1f1c33ba48eae7cc22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 10V, Negative-QTOFsplash10-0006-9300000000-69a2973c349c67e0761a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 20V, Negative-QTOFsplash10-0cdl-9300000000-b08ab6e6aea593cea23b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylenecyclopropaneacetic Acid 40V, Negative-QTOFsplash10-0006-9000000000-373709042835f56337a72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8389873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]