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EC number: 250-602-4 | CAS number: 31377-05-6
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPISuite
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES Calcium PCA is : C1CC(=O)NC1C(=O)[O-].C1CC(=O)NC1C(=O)[O-].[Ca+2] and was not recognized by software, in consequence, it was chosen to use acid pidolic data as Calcium PCA is an ionized structure of pidolic acid. The calculation is based on the pidolic acid SMILES as following :
C1CC(=O)N[C@@H]1C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient n-octanol/water : Log Kow i.e. identical to OECD 117.
- Unambiguous algorithm: provided in KOWWIN v1.68 Help, including bibliographic references and all equations.
- Defined domain of applicability: Partition coefficient n-octanol/water estimation domains are detailed in KOWWIN v1.68 Help.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Partition coefficient n-octanol/water estimation domains are detailed in KOWWIN v1.68 Help.
- Mechanistic interpretation: Partition coefficient n-octanol/water or octanol-water partition coefficient is a physical property used extensively to describe a chemical's lipophilic or hydrophobic properties. It is the ratio of a chemical's concentration in the octanol-phase to its concentration in the aqueous phase of a two-phase system at equilibrium.
5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight of Calcium PCA belongs to [18;720]. Considering, the molecular structure, Calcium PCA is a ionized molecule in the pH interval [2;8] of the experimental study of OECD 117 but KOWWIN includes some “corrections” for ionisable and zwitterionic substances to refine the low predictivity for these substances.
- Structural and mechanistic domains: Fragment number with and without correction is in accordance with KOWWIN annex D.
- Similarity with analogues in the training set: within the training set, 3 molecules with a proline structure can be considered close to the test item in terms of structure, and their estimated log Kow values (Est) are in very good accordance with the experimental values (Exp):
CAS Number Mol Formula Chem Name Experimental Log Kow Kowwin Estimate
Hydroxyproline: CAS:51-35-4; Formula: C5H9N1O3; Log Kow(exp): -3,17; Log Kow(est) -2,69
Proline: CAS: 147-85-3; Formula: C5H9N1O2; Log Kow(exp): -2,54; Log Kow(est): -2,15
Proline,N-acetyl N'-MeAmino-amide: CAS: 24847-46-9; Formula: C8H14N2O2; Log Kow(exp): -1,19; Log Kow(est) -1,22
6. ADEQUACY OF THE RESULT
The prediction fits the purpose of classification/labelling and PBT/vPvB assessment: Log Kow appears as a criterion in:
- CLP or GHS criteria, to define the long-term aquatic classification of poorly degradable substances. However, the substance is readily biodegradable. In addition the log Kow cut-off cited is 4: it is possible to conclude with certainty that this cut-off is not reached for this substance which has a very low calculated log Kow.
- Screening criteria for B/vB assessment in ECHA’s Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.11. However, the log Kow cut-off for possible Bioaccumulative properties is 4.5: it is possible to conclude with certainty that this cut-off is not reached for this substance which has a very low calculated log Kow.
The prediction fits the purpose of risk assessment: in this dossier, no CSA (exposure and risk assessment) is required, so a calculated Log Kow value is sufficient.
Data source
Reference
- Reference Type:
- other: (Q)SAR report
- Title:
- Unnamed
- Year:
- 2 017
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA’s Practical guide : How to use and report (Q)SARs Version 3.1 – July 2016
- Principles of method if other than guideline:
- KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Calcium bis(5-oxo-L-prolinate)
- EC Number:
- 250-602-4
- EC Name:
- Calcium bis(5-oxo-L-prolinate)
- Cas Number:
- 31377-05-6
- Molecular formula:
- C5H7NO3.1/2Ca
- IUPAC Name:
- calcium bis(5-oxo-L-prolinate)
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.72
- Remarks on result:
- other: T°C and pH not applicable for QSAR
Applicant's summary and conclusion
- Executive summary:
KOWWIN v1.68 and the conservative nature of this prediction (the salt being more soluble in water) enabled to estimate a value of Calcium PCA log Kow as -0.72, with a very good reliability and fit for purpose of classification/labelling and PBT/vPvB/risk assessments.
This value is representative of the neutral form (pidolic acid, non dissociated). At environmental pH (5-9) there is an equilibrium between this neutral form and the dissociated form, and the latter is expected to be more soluble in water and less in octanol, due to ionic charges. Therefore, it is likely that the modelled log Kow (neutral form) is an upper limit of the actual log Kow (actual mix of neutral and ionic forms).
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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