Magnesium dihydrogenpyrophosphate (MDPP)

Relevant Data

Food Additives Approved by WHO:

MAGNESIUM DIHYDROGEN DIPHOSPHATE [show]

CAS number:	20768-12-1
INS:	450(ix)
Evaluation year:	2012
Specs Code:	N
Comments:	Although an acceptable daily intake (ADI) “not specified”b has been established for a number of magnesium salts used as food additives, the estimated chronic dietary exposures to magnesium (960 mg/day for a 60 kg adult at the 95th percentile) from the proposed uses of magnesium dihydrogen diphosphate are up to twice the background exposures from food previously noted by the Committee (180–480 mg/day) and in the region of the minimum laxative effective dose of approximately 1000 mg of magnesium when taken as a single dose. The estimates of dietary exposure to phosphorus from the proposed uses of magnesium dihydrogen diphosphate were in the region of, or slightly exceeded, the maximum tolerable daily intake (MTDI) of 70 mg/kg body weight (bw) for phosphate salts, expressed as phosphorus, from this source alone. Thus, the MTDI is further exceeded when other sources of phosphate in the diet are taken into account. The Committee therefore concluded that the proposed use levels and food categories result in an estimated dietary exposure to magnesium dihydrogen diphosphate that is of potential concern. The Committee emphasized that in evaluating individual phosphate-containing food additives, there is a need for assessment of total dietary exposure to phosphorus. The Committee recommended that total dietary exposure to magnesium from food additives and other sources in the diet should be assessed. The information submitted to the Committee and in the scientific literature did not indicate that the MTDI of 70 mg/kg bw for phosphate salts, expressed as phosphorus, is insufficiently health protective. On the contrary, because the basis for its derivation might not be relevant to humans, it could be overly conservative. Therefore, the Committee recommended that the toxicological basis of the MTDI for phosphate salts expressed as phosphorus be reviewed.
Report:	TRS 974 JECFA 76
Tox Monograph:	FAS 67 JECFA 76
Specification:	Compendium of food additive specifications. FAO JECFA Monographs 13, 2012

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Food Additives Approved by European Union:

Magnesium dihydrogen diphosphate [show]

General Information

Mainterm	Magnesium dihydrogenpyrophosphate (MDPP)
CAS Reg.No.(or other ID)	20768-12-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	6099959
IUPAC Name	trimagnesium;2-hydroxypropane-1,2,3-tricarboxylate
InChI	InChI=1S/2C6H8O7.3Mg/c27-3(8)1-6(13,5(11)12)2-4(9)10;;;/h213H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChI Key	PLSARIKBYIPYPF-UHFFFAOYSA-H
Canonical SMILES	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]
Molecular Formula	C12H10Mg3O14
Wikipedia	trimagnesium citrate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	451.113
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Complexity	211.0
CACTVS Substructure Key Fingerprint	A A A D c c B w P A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D E S A g A A A C A A A A g A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A A A Q A A F I A A B A A D L J g A K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	281.0
Monoisotopic Mass	449.962
Exact Mass	449.962
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carbonyl compounds Hydrocarbon derivatives Organic oxides Carboxylic acids Organic salts Tertiary alcohols Carboxylic acid salts
Molecular Framework	Not available
Substituents	Tricarboxylic acid or derivatives - Tertiary alcohol - Carboxylic acid salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

From ClassyFire