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EC number: 259-915-0 | CAS number: 55947-46-1
- 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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other:
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium, other: TA1535, TA 1537, TA1538, TA98, TA100
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Remarks:
- No data
- Details on test system and experimental conditions:
- No data
- Evaluation criteria:
- No data
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA1535, TA 1537, TA1538, TA98, TA100
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- no data
- Remarks on result:
- other: all strains/cell types tested
- Remarks:
- Migrated from field 'Test system'.
- Conclusions:
- Interpretation of results (migrated information):
negative with
The test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) failed to induce mutation in the S. typhimurium strains TA1535, TA 1537, TA1538, TA98, TA100 and hence is likely to be negative for gene mutation in vitro. - Executive summary:
Gene mutation toxicity was predicted for the test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) using S. typhimurium strains TA1535, TA 1537, TA1538, TA98, TA100 with S9 metabolic activation system. The test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) failed to induce mutation in the S. typhimurium strains TA1535, TA 1537, TA1538, TA98, TA100 and hence is likely to be negative for gene mutation in vitro.
Reference
The prediction was based on dataset
comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a" or "b"
or "c" or "d" ) and ("e" and ( not
"f") ) ) and ("g" and ( not "h")
) ) and "i" ) and ("j" and ( not
"k") ) ) and ("l" and ( not "m")
) ) and ("n" and ( not "o") ) )
and "p" ) and ("q" and ( not "r")
) ) and ("s" and "t" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be
classified as Alkyne AND Sulfonic acid by Organic Functional groups
Domain logical expression index: "b"
Referential boundary: The target chemical should be
classified as Alkyne AND Sulfonic acid by Organic Functional groups
(nested)
Domain logical expression index: "c"
Referential boundary: The target chemical should be
classified as Acetylenic Carbon [#C] AND Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Miscellaneous sulfide (=S) or oxide (=O)
AND Suflur {v+4} or {v+6} AND Sulphonate, aliphatic attach [-SO2-O] by
Organic functional groups (US EPA)
Domain logical expression index: "d"
Referential boundary: The target chemical should be
classified as Anion AND Cation AND Sulfonic acid derivative by Organic
functional groups, Norbert Haider (checkmol)
Domain logical expression index: "e"
Referential boundary: The target chemical should be
classified as No alert found by DNA binding by OASIS v.1.4
Domain logical expression index: "f"
Referential boundary: The target chemical should be
classified as AN2 OR AN2 >> Michael-type addition, quinoid structures
OR AN2 >> Michael-type addition, quinoid structures >> Quinoneimines OR
AN2 >> Michael-type addition, quinoid structures >> Quinones and
Trihydroxybenzenes OR Non-covalent interaction OR Non-covalent
interaction >> DNA intercalation OR Non-covalent interaction >> DNA
intercalation >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring
Nitroaromatics OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones and Trihydroxybenzenes OR Non-specific OR
Non-specific >> Incorporation into DNA/RNA, due to structural analogy
with nucleoside bases OR Non-specific >> Incorporation into DNA/RNA,
due to structural analogy with nucleoside bases >> Specific Imine
and Thione Derivatives OR Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Acridone, Thioxanthone, Xanthone and Phenazine
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Amino Anthraquinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Nitroaromatics OR Radical >> Radical
mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic
Amines OR Radical >> Radical mechanism via ROS formation (indirect) >>
Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrobiphenyls and Bridged Nitrobiphenyls OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones and
Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation
(indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical
>> Radical mechanism via ROS formation (indirect) >> Specific Imine and
Thione Derivatives OR Radical >> ROS formation after GSH depletion
(indirect) OR Radical >> ROS formation after GSH depletion (indirect) >>
Quinoneimines OR SN1 OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic
nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic
attack after metabolic nitrenium ion formation >> Fused-Ring Primary
Aromatic Amines OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Fused-Ring Nitroaromatics OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Nitro Azoarenes OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation >> Nitrobiphenyls and
Bridged Nitrobiphenyls OR SN1 >> Nucleophilic substitution on diazonium
ion OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific
Imine and Thione Derivatives OR SN2 OR SN2 >> Direct acting epoxides
formed after metabolic activation OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2
at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives by DNA binding by OASIS v.1.4
Domain logical expression index: "g"
Referential boundary: The target chemical should be
classified as No alert found by DNA binding by OECD
Domain logical expression index: "h"
Referential boundary: The target chemical should be
classified as Michael addition OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals OR Michael addition >>
P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl
phenols OR Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> Hydroquinones OR SN1 OR SN1 >> Iminium Ion
Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines
OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1
>> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Tertiary (unsaturated) heterocyclic amine OR SN1 >>
Nitrenium Ion formation >> Tertiary aromatic amine OR SN1 >> Nitrenium
Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD
Domain logical expression index: "i"
Referential boundary: The target chemical should be
classified as No superfragment by Superfragments ONLY
Domain logical expression index: "j"
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: "k"
Referential boundary: The target chemical should be
classified as Known precedent reproductive and developmental toxic
potential OR Toluene and small alkyl toluene derivatives (8a) by DART
scheme v.1.0
Domain logical expression index: "l"
Referential boundary: The target chemical should be
classified as No alert found by Protein binding alerts for Chromosomal
aberration by OASIS v.1.2
Domain logical expression index: "m"
Referential boundary: The target chemical should be
classified as Acylation OR Acylation >> Acylation involving an activated
(glucuronidated) sufonamide group OR Acylation >> Acylation involving an
activated (glucuronidated) sufonamide group >> Arenesulphonamides OR AN2
OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael
addition to activated double bonds >> alpha, beta - Unsaturated
Carbonyls and Related Compounds OR AN2 >> Nucleophilic addition at
polarized N-functional double bond OR AN2 >> Nucleophilic addition at
polarized N-functional double bond >> Arenesulphonamides by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain logical expression index: "n"
Referential boundary: The target chemical should be
classified as Alkali Earth AND Non-Metals by Groups of elements
Domain logical expression index: "o"
Referential boundary: The target chemical should be
classified as Alkaline Earth OR Halogens by Groups of elements
Domain logical expression index: "p"
Similarity boundary:Target: C#CCS(=O)(=O)O{-}.[Na]{+}
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain logical expression index: "q"
Referential boundary: The target chemical should be
classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "r"
Referential boundary: The target chemical should be
classified as Benzene/ Naphthalene sulfonic acids (Less susceptible)
Rank C by Repeated dose (HESS)
Domain logical expression index: "s"
Parametric boundary:The target chemical should have a value
of log Kow which is >= -5.11
Domain logical expression index: "t"
Parametric boundary:The target chemical should have a value
of log Kow which is <= -3.22
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Additional information
Gene mutation in vitro:
Prediction model based estimation of gene mutation and data from read across chemicals have been summarized as below for the target chemical 2-Propyne-1-sulfonic acid, sodium salt (1:1) (CAS no 55947 -46 -1):
Gene mutation toxicity was predicted for the test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) using S. typhimurium strains TA1535, TA 1537, TA1538, TA98, TA100 with S9 metabolic activation system. The test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) failed to induce mutation in the S. typhimurium strains TA1535, TA 1537, TA1538, TA98, TA100 and hence is likely to be negative for gene mutation in vitro.
Gene mutation toxicity was predicted for the test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) using S. typhimurium strains TA1535, TA 1537 TA98 and TA100 both with and without S9 metabolic activation system. The test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) failed to induce mutation in the S. typhimurium strains TA1535, TA 1537, TA98 and TA100 both with and without S9 metabolic activation system and hence is likely to be negative for gene mutation in vitro.
Differential growth inhibition of two E. colicultures (DNA polymerase deficient strain P3478 and parent strain P3110) was evaluated by Fluck et al (1976) as a rapid screening technique for evaluating the mutagenic nature of Methane sulphonic acid (RA CAS no 75 -75 -2). In a typical assay, Methane sulphonic acidwas applied to two plates containing the pol A+organism and two plates containing the pol A-organism. The plates were then incubated for 16 hrs and the zones of inhibition were measured. Methane sulphonic acid did not cause growth inhibition due to DNA damage in two strains ofEscherichia coliexposed to 50 µL/plate without S9 metabolic activation and hence is negative foe gene mutation in vitro.
Reversion mutation assay was performed by Szybalski (1958) for the test chemical Methane sulphonic acid (RA CAS no 75 -75 -2) using the bacterium Escherichia coli strain Sd-4-73. The test compound Methane sulphonic acidwas not mutagenic in an assay for reversion from streptomycin dependence to streptomycin independence in strain Sd-4-73 Escherichia coli and hence is not a gene mutant.
Gene mutation (Ames test) study was conducted (European Commision, 2000) to evaluate the mutagenic nature of the test compound sodium 2–methylprop–2–ene–1–sulphonate (RA CAS no 1561 -92 -8) . The study used Salmonella typhimurium TA 1535, TA 1537, TA 1538, TA 98, TA100 with and without metabolic activation system and dose level of up to 5000 µg/plate was used.The test compound failed to induce mutation in theSalmonella typhimurium TA 1535, TA 1537, TA 1538, TA 98, TA100 with and without metabolic activation system and hence is not likely to classify for gene mutation in vitro.
In another gene mutation (Ames test) study by European Commision, 2000, the mutagenic nature of the test compound sodium 2–methylprop–2–ene–1–sulphonate (RA CAS no 1561 -92 -8) was evaluated. The study used Salmonella typhimurium TA 1535, TA 1537, TA 98, and TA100 with and without metabolic activation system and dose level of 8- 5000 µg/plate was used.The test compound failed to induce mutation in the Salmonella typhimurium TA 1535, TA 1537, TA 1538, TA 98, TA100 with and without metabolic activation system and hence is not likely to classify for gene mutation in vitro.
AMES assay was performed (European Commission, 2000) to determine the mutagenic nature of the test compound sodium ethylenesulphonate (RA CAS no 3039 -83 -6). The test compound was tested at dose level of 4-5000 µg/plate.The test compoundsodium ethylenesulphonatefailed to induce mutation in theSalmonella typhimurium strains TA100, TA1535, TA1537, TA1538, TA98 and hence is negative for gene mutation in vitro.
Bacterial gene mutation assay was performed to determine the mutagenic nature of the test compound sodium ethylenesulphonate (RA CAS no 3039 -83 -6). The test compound was tested at dose level of 4-5000 µg/plate.The test compound Escherichia coli Strain WP2 uvr A failed to induce mutation in the Escherichia coli Strain WP2 uvr A and hence is negative for gene mutation in vitro.
Based on the weight of evidence data presented, the test chemical 2-Propyne-1-sulfonic acid, sodium salt (1:1) (CAS no 55947 -46 -1) is not likely to be a gene mutant in vitro.
Justification for selection of genetic toxicity endpoint
Data is from prediction database
Justification for classification or non-classification
Based on the weight of evidence data presented, the test chemical 2-Propyne-1-sulfonic acid, sodium salt (1:1) (CAS no 55947 -46 -1) is not likely to be a gene mutant in vitro.
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