Sodium 2-propyne-1-sulphonate

Endpoint summary

Description of key information

Estimated LD50 was considered to be 2616.713623047 mg/kg bw when Sprague-Dawley male and female rats were treated with 2-propyne-1-sulfonic acid, sodium salt orally by gavage

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from QSAR Toolbox 3.4.0.17

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

equivalent or similar to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.4.0.17

GLP compliance:

not specified

Test type:

other: No data

Limit test:

no

Species:

rat

Strain:

Sprague-Dawley

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

water

Details on oral exposure:

No data avaialble

Doses:

No data avaialble

No. of animals per sex per dose:

No data avaialble

Control animals:

not specified

Details on study design:

No data avaialble

Statistics:

No data avaialble

Sex:

male/female

Dose descriptor:

LD50

Effect level:

2 616.714 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

No data avaialble

Clinical signs:

other: No data avaialble

Gross pathology:

No data avaialble

Other findings:

No data avaialble

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 5 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 ( not "j") )  )  and "k" )  and ("l" and "m" )  )

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 AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> Polarized Haloalkene Derivatives OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated thioketene formation >> Polarized Haloalkene Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation 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 Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Diazenes and Azoxyalkanes OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives 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) >> Thiols OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >> ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR SN1 >> Direct nucleophilic attack on diazonium cation (DNA alkylation) OR SN1 >> Direct nucleophilic attack on diazonium cation (DNA alkylation) >> Diazenes and Azoxyalkanes 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 >> Nitro Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polarized Haloalkene Derivatives OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >> Polarized Haloalkene Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group OR Strong binder, NH2 group OR Strong binder, OH group OR Very strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha,beta-Unsaturated Carboxylic Acids and Esters 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  by Protein binding by OASIS v1.4

Domain logical expression index: "k"

Similarity boundary:Target: C#CCS(=O)(=O)O{-}.[Na]{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -6.02

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= -3.68

Interpretation of results:

not classified

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

estimated LD50 was found to be 2616.713623047 mg/kg bw when Sprague-Dawley male and femalerats were treated with 2-propyne-1-sulfonic acid, sodium salt orally by gavage.

Executive summary:

Acute oral toxicity was estimated by using QSAR toolbox version 3.4.0.17 in Sprague-Dawley male and female rats by using2-propyne-1-sulfonic acid, sodium saltorally by gavage. No effect on survival was observed in treated male and female rats. Therefore, estimated LD50 was considered to be 2616.713623047 mg/kg bw when Sprague-Dawley male and female rats were treated with2-propyne-1-sulfonic acid, sodium saltorally by gavage.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

2 616.714 mg/kg bw

Quality of whole database:

Data is Klimish 2 and from QSAR toolbox version 3.4.0.17

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Acute oral toxicity:

Data available for target2-propyne-1-sulfonic acid, sodium salt(CAS no 55947-46-1) and it’s read across 2-methyl-2- propene-1-sulfonic acid, sodium salt. (CAS no 1561-92-8) and Vinyl sulfonate, sodium salt (CAS no3039-83-6) for acute oral toxicity are summarized as below  

Based on the prediction done by using QSAR toolbox version 3.4.0.17 (2016), acute oral toxicity was estimated in Sprague-Dawley male and female rats by using2-propyne-1-sulfonic acid, sodium saltorally by gavage. No effect on survival was observed in treated male and female rats. Therefore, estimated LD50 was considered to be 2616.713623047 mg/kg bw when Sprague-Dawley male and female rats were treated with2-propyne-1-sulfonic acid, sodium saltorally by gavage.

In a study conducted by Ahlerset al(1994) for read across, acute oral toxicity was evaluated in rats by using 2-methyl-2- propene-1-sulfonic acid, sodium salt in the concentration of 5000 mg/kg bw orally. No mortality was observed in 5000 mg/kg bw. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats were treated with 2-methyl-2- propene-1-sulfonic acid, sodium salt.

In a study given by European Chemicals Bureau in a data set (2000) for read across, acute oral toxicity was evaluated in 5 male and female rats by using 2-methyl-2- propene-1-sulfonic acid, sodium salt in the concentration of 5000 mg/kg bw orally. No mortality was observed in 5000 mg/kg bw. In 2 male and 2 female rats, slight lethargy was observed after 30–60 minutes of test substance administration. In addition, No gross pathological changes were observed in treated rats. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats were treated with 2-methyl-2- propene-1-sulfonic acid, sodium salt.

In a study given by GESTIS Database (20146) and IUCLID Data set of European Chemicals Bureau (2000) for read across, acute oral toxicity evaluated in rats by using Vinyl sulfonate, sodium salt orally in the concentration of 15000 mg/kg bw orally. No effect on survival of treated rats was observed. Unspecific poisoning symptoms (prone position and ruffled fur) were observed in treated rats. In addition, No gross pathological changes were observed in treated rats. Therefore, LD50 was considered to be > 15000 mg/kg bw when rats were treated with Vinyl sulfonate, sodium salt orally.

Thus, based on weight of evidence for2-propyne-1-sulfonic acid, sodium salt(CAS no 55947-46-1) and it’s read across 2-methyl-2- propene-1-sulfonic acid, sodium salt. (CAS no 1561-92-8) and Vinyl sulfonate, sodium salt (CAS no3039-83-6) is likely to be non hazardous by oral route. 

Justification for selection of acute toxicity – oral endpoint
Estimated LD50 was considered to be 2616.713623047 mg/kg bw when Sprague-Dawley male and female rats were treated with 2-propyne-1-sulfonic acid, sodium salt orally by gavage.

Justification for classification or non-classification

Based on weight of evidence for2-propyne-1-sulfonic acid, sodium salt(CAS no 55947-46-1) and it’s read across 2-methyl-2- propene-1-sulfonic acid, sodium salt. (CAS no 1561-92-8) and Vinyl sulfonate, sodium salt (CAS no3039-83-6) is likely to be non hazardous by oral route.