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EC number: 255-062-3 | CAS number: 40754-59-4
- 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
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Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula (if other than submission substance): C22H42O10S.2Na
- Molecular weight (if other than submission substance): 542.594 g/mol
- Smiles notation (if other than submission substance):[Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChl (if other than submission substance): 1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 24 ± 2°C
- pH:
- at the start: 7.9 - 8.0
at the end: 9.2 - 9.5 - Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 294.505 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate on Desmodesmus subspicatus in a 72 hour study was estimated to be 294 mg/L on the basis of effects on growth rate.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate (CAS no. 40754 -59 -4). EC50 value was estimated to be 294 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and "y" )
and ("z"
and "aa" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anionic Surfactants AND Esters
(Acute toxicity) AND Nonionic Surfactants by US-EPA New Chemical
Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Anion OR Carbonic acid
derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR
Carboxylic acid salt OR Cation OR Dialkylether OR Ether OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Carbonyl,
aliphatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Oxygen, aliphatic attach [-O-] OR Suflur {v+4} or {v+6} OR
Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US
EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkoxy OR Carboxylic acid OR
Carboxylic acid ester OR Ether OR Overlapping groups OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alkoxy OR Carboxylic acid OR
Carboxylic acid ester OR Ether OR Sulfonic acid by Organic Functional
groups ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Nucleophilic
addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >>
Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2
>> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >>
Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR Radical
OR Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA OR Radical >> Radical mechanism by ROS formation
(indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR
SN1 >> Nucleophilic attack after carbenium ion formation >> Specific
Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >>
Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and
related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Nucleophilic substitution at sp3
Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >>
Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR Michael addition OR Michael addition >> Polarised Alkenes-Michael
addition OR Michael addition >> Polarised Alkenes-Michael addition >>
Alpha, beta- unsaturated amides OR Michael addition >> Polarised
Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR
SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >>
Aliphatic tertiary amines by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> Anhydrides (sulphur analogues of
anhydrides) OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Amides OR Michael Addition OR Michael Addition >> Michael
addition on conjugated systems with electron withdrawing group OR
Michael Addition >> Michael addition on conjugated systems with electron
withdrawing group >> alpha,beta-Carbonyl compounds with polarized double
bonds OR Michael Addition >> Michael addition on conjugated systems
with electron withdrawing group >> Conjugated systems with electron
withdrawing groups OR Nucleophilic addition OR Nucleophilic addition >>
Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones OR Radical reactions
OR Radical reactions >> Free radical formation OR Radical reactions >>
Free radical formation >> Hydroperoxides OR SN2 OR SN2 >> SN2 Reaction
at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >>
Activated alkyl esters and thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of
elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B OR Carboxylic acids (Hepatotoxicity) No rank OR
Ethionine (Hepatotoxicity) Alert OR Perhexiline (Hepatotoxicity) Alert
OR Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Phtalate (or buthyl) diesters
and monoesters (Nongenotox) OR Structural alert for nongenotoxic
carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as No alert found by in vivo
mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Organophosphorus Type Compounds
by Oncologic Primary Classification
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.68
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.12
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate (CAS no. 40754 -59 -4) (2017). EC50 value was estimated to be 294 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 294 mg/L
Additional information
2 predicted data for the target chemical 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no.40754-59-4) which is supported further by total 3 weight of evidence studies (from secondary source and authoritative database) for its closest read across substance with logKow as the primary descriptor were reviewed for the toxicity to aquatic algae and cyanobacteria end point which are summarized as below:
Short term toxicity on aquatic algae and cyanobacteria of target chemical4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate(CAS no.40754-59-4), is predicted using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances (2017). EC50 value was estimated to be 294 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In another prediction done using the EPI Suite ECOSAR version 1.10 (2017), short term toxicity on green algae was predicted for test substance4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate(CAS no.40754-59-4). EC50 value was estimated to be 12.298 mg/l on green algae for substance disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no. 4075 -59 -4) with growth inhibition effects. Thus, based on this value, it can be concluded that the test chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as toxic to aquatic organisms. Since the test chemical is readily biodegradable in nature, chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
In a supporting weight of evidence study for read across chemical sodium stearate (CAS no. 822 -16 -2) from authoritative database (J-CHECK, 2016), short term toxicity to green algae study was carried out for 72 hrs. The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test). The study was based on the effects of the read across compound sodium stearate on green algae in a static fresh water system. Based on effect on growth rate of the test organism green algae, the 72 hr EC50 and NOEC value was determined to be 150 and 31 mg/l, and on the basis of AUG, the 72 hr EC50 and NOEC value was determined to be 110 and 56 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance sodium stearate can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP classification criteria.
Another short term toxicity study to Selenastrum capricornutum (algae) of read across sodium 2-(dodecyloxy)-2 -oxoethanesulfonate (CAS no. 1847 -58 -1) was carried out for 72 hrs (High Production Volume (HPV) Challenge Program, 2016). The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test). The study was based on the effects of the test compound sodium 2 -(dodecyloxy)-2 -oxoethanesulfonate on Selenastrum capricornutum (green algae) in a static fresh water system at a temperature of 23 – 24.1°C, pH range of 7.8 – 9.0 and light intensity of 4900 – 6400 lux, respectively. Selenastrum capricornutum strain NIVA CHL 1 was used as a test organism. Initial cell density of the test organism was 1 × 104cells/ml. Cell density at 0, 24, 48 and 72 h was measured by spectrophotometry or microscope using a counting chamber. Statistical method used in the study were ANOVA, Bonferroni t-test, Tukey test and Williams' test, respectively. In the blank control an increase of 1.5 was observed which correlated with a high rate of algal growth (7.9 -9.4). Initial test solutions were all clear and colourless. Concentrations were not stable, especially over the last 48 hours. The concentrations in the vessels without algae decreased to the same extent. This is explained by possible biodegradation, since the test solutions became turbid during exposure, which may indicate bacterial growth. Based on effect on growth rate of the test organism Selenastrum capricornutum (green algae), the 72 hr EC50 value was determined to be 6.8 mg/l and on the basis of biomass, the 72 hrs EC50 value was determined to be 1.9 mg/l and the NOEC value was determined to be 0.86 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance 2 -(dodecyloxy)-2 -oxoethanesulfonate can be considered as toxic to aquatic organisms. Since the test chemical 2 -(dodecyloxy)-2 -oxoethanesulfonate is readily biodegradable in nature, it can be concluded that the substance 2 -(dodecyloxy)-2-oxoethanesulfonate can be considered as non-toxic to aquatic organism and thus cannot be classified as hazardous as per the CLP classification criteria.
For read across chemical bis(2 -(2 -butoxyethoxy)ethyl) adipate (CAS no. 141 -17 -3), short term toxicity to Desmodesmus subspicatus (green algae) study was carried out for 72 hrs ( American Chemical Council,U.S. Environmental Protection Agency, Document no.8EHQ-1110-18185A, Nov. 23, 2010). The study was based on the effects of the read across compound bis(2 -(2 -butoxyethoxy)ethyl) adipate on Desmodesmus subspicatus(green algae) in a static fresh water system at a temperature of 24 ± 1°C under continuous illumination of light and shaking for 72 hrs and the test organism was exposed in triplicates with the test chemical. Desmodesmus subspicatuswas used as a test organism.Test chemical conc. used for the study were1.0, 3.2, 10, 32 and 100 mg/L, respectively (nominal concentrations). Analysis of the test preparations at 0 hours showed measured test concentrations to range from 87% to 100% of nominal. Analysis of the test preparations at 72 hours showed a decline in measured test concentrations in the range of less than the limit of quantitation (LOQ) of the analytical method employed (which was determined to be 0.022 mg/l) to 50% of nominal. These indicate that the decline observed was due to instability rather than adsorption.Growth rate and growth yield was measured during a period of 72 hrs.Based on effect on growth rate of the test organismDesmodesmus subspicatus(green algae), the 72 hr EC50 value was determined to be 23 mg/l (nominal conc.) and 0.48 mg/l (measured conc.), NOEC value was determined to be 10 mg/l (nominal conc.) and 0.33mg/l (measured conc.) and LOEC value was determined to be 32 mg/l (nominal conc.) and 0.55 mg/l (measured conc.), respectively whereas on the basis of growth yield, the 72 hr EC50 value was determined to be 11 mg/l (nominal conc.) and 0.35 mg/l (measured conc.), NOEC value was determined to be 3.2 mg/l (nominal conc.) and 0.18 mg/l (measured conc.) and LOEC value was determined to be 10 mg/l (nominal conc.) and 0.33 mg/l (measured conc.), respectively.Thus, based on the EC50 value, it can be concluded that the substance bis(2 -(2 -butoxyethoxy)ethyl) adipate can be considered as toxic to aquatic organisms. Since the test chemical bis(2 -(2 -butoxyethoxy)ethyl) adipate is readily biodegradable in nature, it can be concluded that the bis(2 -(2 -butoxyethoxy)ethyl) adipate can be considered as non-toxic to aquatic organism and thus cannot be classified as hazardous as per the CLP classification criteria.
Thus, based on the overall reported results for target chemical 4-oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate (from OECD QSAR toolbox 3.3 and EPI suite, 2017) and for its read across substance (from secondary source High Production Volume (HPV) Challenge Program and J-CHECK authoritative database), it can be concluded that the test substance 4 -oxo-2 -sulfonato-5,8,11,14 -tetraoxahexacosan-1 -oate is likely to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
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Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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