Sodium 2-propyne-1-sulphonate

Endpoint summary

Key value for chemical safety assessment

Genetic toxicity in vitro

Description of key information

The test compound 2-Propyne-1-sulfonic acid, sodium salt (1:1) is not likely to be gene mutant in vitro.

Link to relevant study records

Reference

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'.

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

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.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (negative)

Additional information

Additional information from genetic toxicity in vitro:

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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