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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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 QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- 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: C22 H42 O10 S.2Na
- Molecular weight: 542.594 g/mol
-Smiles: [Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChI: 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 - Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Hardness:
- 140–268 mg/L
- Test temperature:
- 19.4–20.1 °C
- pH:
- 8.18–8.47
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 1 330 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The short term toxicity on aquatic invertebrates was predicted for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4). EC50 value was estimated to be 1330 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
- 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 invertebrates was predicted for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4). EC50 value was estimated to be 1330 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 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 ("x"
and (
not "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
OECD
Domain
logical expression index: "g"
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 aldehydes 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 OR SN2 OR SN2 >>
Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and
related >> Epoxides OR SN2 >> Ring opening SN2 Reaction OR SN2 >> Ring
opening SN2 Reaction >> Sultones by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as AN2 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 >> 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: "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 >> 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 No alert found by Protein
binding by OECD
Domain
logical expression index: "m"
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 >> Acetates by Protein binding by OECD
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (MA) OR Highly reactive (GSH) >>
Furamates (MA) by Protein binding potency
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "t"
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: "u"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 16 - Oxygen O AND
Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
15 - Phosphorus P OR Group 16 - Selennm Se by Chemical elements
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Anion AND Carbonic acid
derivative AND Carboxylic acid derivative AND Carboxylic acid ester AND
Carboxylic acid salt AND Cation AND Dialkylether AND Ether AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Inorganic chemical OR Metal
atoms were identified OR Not covered by current version of the decision
tree by DART scheme v.1.0
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.17
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.106
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 six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4). EC50 value was estimated to be 1330 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 1 330 mg/L
Additional information
Short term toxicity to aquatic invertebrates was reviewed for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4) and two 50-60 % structurally similar read across substances. The results are summarised as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, the short term toxicity on aquatic invertebrates was predicted for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4). EC50 value was estimated to be 1330 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.
Another prediction was predicted using EPI suite, ECOSAR version 1.1, 2017, based on the effects observed in 48 hr exposure. The lethal concentration (LC50) for the disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was estimated to be 8.761 mg/l. Based on the result, the chemical was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, hence it can be considered to be not classified as per CLP regulation.
Study was performed for read across substance sodium stearate (822-16-2) from J-check, 2010 on daphnia magna for 48 hrs according to OECD guideline 202. After the experiment, the EC 50 value for short term toxicity to aquatic invertebrates was determined to be 19 mg/l. Based on the result, the chemical was considered to be toxic to aquatic invertebrates but as it was readily biodegradable, hence it can be considered to be not classified as per CLP regulation.
In addition to above result, for the study on another read across sodium dodecane-1-sulfonate (2386-53-0) as reported in Ecotox database (2016), 5 Daphnia were used for a static test carried out for 24 hrs. After the 24 hrs, the EC 50 value for sodium dodecane-1-sulfonate (2386-53-0) for daphnia magna was determined to be 220 mg/l on the basis of intoxication.
Thus, based on the predicted results and study from read across, it can be considered that disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS: 40754-59-4) was likely to be non-toxic to aquatic invertebrates at environmentally relevant concentrations and can be considered to be not classified as per the criteria of CLP regulation.
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