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Reaction mass of ammonium;potassium;sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;magnesium, ammonium;potassium;sodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;magnesium and ammonium;potassium;sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;magnesium
EC number: 902-533-2 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE: EPIWEB 4.1
2. MODEL (incl. version number): MPBPVP
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
MgEDTA: O=C1CN(CC(=O)O[Na])CCN(CC(=O)O[Na])CC(=O)O[Mg]O1
MgHEEDTA: C1(=O)CN(CC(=O)O[Na])CCN(CCO[Na])CC(=O)O[Mg]O1
MgDTPA: C(=O)(CN(CC(=O)O[Na])CCN1CC(=O)O[Mg]OC(=O)CN(CC(=O)O[Na])CC1)O[Na]
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm:
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown method as described in the Boiling Point section of this help file. For solids, the modified Grain method is used.
Chapter 2 of Lyman (1985) describes the modified Grain method used by MPBPWIN. This method is a modification and significant improvement of the modified Watson method. It is applicable to solids, liquids and gases. The modified Grain method equations are attached.
- Defined domain of applicability:
MPBPWIN reports the VP estimate from all three methods. It then reports a "suggested" VP. For solids, the modified Grain estimate is the suggested VP. For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C). The experimental values were taken from the PHYSPROP Database that is part of the EPI Suite. For this test, the CAS numbers were run through MPBPWIN as a standard batch-mode run (using the default VP estimation temperature of 25 deg C) and the batch estimates were compared to PHYSPROP's experimental VP (R^2 = 0.914). The plot clearly indicates that the estimation error increases as the vapor pressure (both experimental and estimated) decreases, especially when the vapor pressure decreases below 1x10-6 mm Hg (0.0001333 Pascals).
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r^2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.
- Mechanistic interpretation:
See methodology
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
MgEDTA, MgHEEDTA and MgDTPA are all solids.
- Structural and mechanistic domains:
not applicable
- Similarity with analogues in the training set:
not provided
- Other considerations (as appropriate):
none
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
For EDTA, HEEDTA and DTPA, it is known that these are substances with very low vapour pressures (<10^-12 Pa). The EpiSuite predictions are to support that the vapour pressure is still very low when metal ions are added. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Lyman, W.J. 1985. In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: prediction for MgEDTA
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: Prediction for MgHEEDTA
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: Prediction for MgDTPA
- Conclusions:
- The estimated vapour pressure of the reaction mass of MgEDTA, MgHEEDTA and MgDTPA lies between 1.12E-21 and 2.99E-19 mm Hg.
Reference
Description of key information
The estimated vapour pressure of the reaction mixture of MgEDTA, MgDTPA and MgHEEDTA lies between 1.12E-21 and 2.99E-19 mm Hg.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 20 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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