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Diss Factsheets
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EC number: - | CAS number: 2495-39-8
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QMRF and QPRF are given in overall remarks and executive summary, respectively.
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): sodium prop-2-enesulphonate
- Molecular formula (if other than submission substance): 144.12
- Molecular weight (if other than submission substance): C3 H5 O3 S1 Na1
- Smiles notation (if other than submission substance): S(=O)(=O)(O([Na]))CC=C - Key result
- Type:
- Koc
- Value:
- 1.568
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Type:
- log Koc
- Value:
- 0.195
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Executive summary:
QPRF: KOCWIN v2.00 (18 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Adsorption to solid phase of soils etc.
Dependent variable
Organic carbon normalised adsorption coefficient (Koc)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOCWIN
Model version
v. 2.00
Reference to QMRF
QMRF: Estimation of Soil Adsorption Coefficient using KOCWIN v2.00 (EPI Suite v4.11): Estimation using log Kow
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
- log Kow (for log Kow method; optional)
Descriptor values
- Chemical structure
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 32.04 to 665.02 g/mol; On-Line KOCWIN User’s Guide, Ch. 6.2.4 Domain)Substance within range (144.12 g/mol)
2) log Kow (range of test data set: -2.11 to 8.12; On-Line KOCWIN User’s Guide, Appendices E & F)
Substance(not) within trainings set but within validation set (-3.68)
3) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOCWIN User’s Guide)
Not fulfilled.
One correction was applied which is not listed in Appendix D (= Sulfonic acid : -2.0)
3.4
The uncertainty of the prediction
(OECD principle 4)Nonpolar compounds: n = 68; r2=0.478, average dev. = 0.371
Polar compounds: n = 447, r²=0.855, std. dev. = 0.396, average dev. = 0.307
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)Adsorption is caused by temporary (reversible) or permanent bonding between the substance and a surface (e.g. due to van der Waals interactions, hydrogen bonding to hydroxyl groups, ionic interactions, covalent bonding, etc.). The organic carbon normalized adsorption coefficient (Koc) is the ratio of a substance concentration sorbed in the organic matter component of soil or sediment to that in the aqueous phase at equilibrium.
Estimation using log Kow: The model is based on the high correlation of log Kow and the adsorption potential.
References
- US EPA (2012). On-Line KOCWIN User’s Guide.
- Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Model: KOCWIN v2.00 MCI & Log Kow method Substance: 2-Propene-1-sulfonic acid, sodium salt CAS-#: 2495-39-8 SMILES: S(=O)(=O)(O([Na]))CC=C Molecular weight (g/mol): 144,12 Log Kow (experimental data): -3,68 Reference: EPISUITE - KOWWIN data base match Molecular weight (g/mol) log Kow Minimum Maximum Average Minimum Maximum Training set 32,04 665,02 224,4 -2,11 8,12 Validation set 73,14 504,12 277,8 -5,98 8,68 Assessment of molecular weight Molecular weight within range of training and validation set. Assessment of log Kow (only relevant for log Kow method) Log Kow within range of validation set, but not within training set. Therefore, the estimate may be less accurate. Appendix D. MCI & Log Kow Correction Factors for 447 Compound Training Set Correction Factor Descriptor Coefficient for Molecular Connectivity Index (MCI) Regression Methodology Coefficient for log Kow Regression Methodology Occurrence No. of instances
of each bond
found for the
current substance(new model) Remark (number of compounds (max per structure) . (a) Counted up to twice per structure, regardless of number of occurrences. . (b) Either one or both carbons aromatic; if both carbons aromatic, can not be cyclic. . (c) Any nitrogen attached to double bond isnotcounted; also, carbonyl and thiocarbonyl arenotcounted as carbons. . (d) This is theonlyfragment counted, even if other fragments occur. . (e) Not included in regression derivation; estimated from other carbonyl fragments. . (f) Counted only once per structure, regardless of number of occurrences. .
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : S(=O)(=O)(O([Na]))CC=C
CHEM : 2-Propene-1-sulfonic acid, sodium salt
MOL FOR: C3 H5 O3 S1 Na1
Koc may 144.12be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 3.061
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 2.1953
Fragment Correction(s):
1 Sulfonic acid (-S(=O)-OH) ....................... : -2.0000
Corrected Log Koc .................................. : 0.1953
Estimated Koc: 1.568 L/kg <===========
Description of key information
Adsorption to solid soil phase is not expected.
Key value for chemical safety assessment
Additional information
As calculated using SRC PCKOCWIN v2.00, the Koc of the test substance is 1.56 (log Koc = 0.1953 ) [BASF SE, 2010].
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