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REACH

Sodium 2-propyne-1-sulphonate

EC number: 259-915-0 | CAS number: 55947-46-1

Life Cycle description
Uses advised against

Toxicological information

Endpoint summary

Administrative data

Description of key information

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:: skin irritation: in vivo
Type of information:: (Q)SAR
Adequacy of study:: weight of evidence
Reliability:: 2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:: other: Data from QSAR prediction
Justification for type of information:: QSAR prediction: migrated from IUCLID 5.6
Qualifier:: according to guideline
Guideline:: other: As mentioned below
GLP compliance:: not specified
Species:: rabbit
Strain:: Vienna White
Details on test animals or test system and environmental conditions:: No data available.
Type of coverage:: occlusive
Preparation of test site:: not specified
Vehicle:: water
Controls:: not required
Amount / concentration applied:: TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 2 ml
- Concentration (if solution): 25 % aqueous solution
Duration of treatment / exposure:: Experiment : 1, 5, 15 min
Observation period:: up to 8 days
Number of animals:: 2
Details on study design:: TEST SITE
- Area of exposure: 2.5 x 2.5 cm was covered

REMOVAL OF TEST SUBSTANCE
- Washing (if done):
Experiment : washing was done in the 1 min, 5 min and 15 min exposure times with Lutrol concentrate and a 50 % Lutrol solution.

SCORING SYSTEM: Descriptive scores of the raw data have been converted to Draize numerical scores.
Irritation parameter:: overall irritation score
Basis:: mean
Score:: 0
Remarks on result:: other: Not irritating
Interpretation of results:: not irritating
Remarks:: Migrated information Criteria used for interpretation of results: EU
Conclusions:: The substance sodium 2-propyne-1-sulphonate is estimated to be not irritating to skin of Vienna White rabbit .
Executive summary:: The skin irritation potential for sodium 2-propyne-1-sulphonatei s estimated using OECD QSAR toolbox version 3.3 The test substance is estimated to be not irritating to skin of Vienna White rabbit.

Endpoint conclusion

Endpoint conclusion:: no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data from QSAR prediction

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: predicted data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Species:

rabbit

Strain:

Vienna White

Details on test animals or tissues and environmental conditions:

Eye irritation was tested using an internal standard method (BASF-Test). White Vienna rabbits were used. Two animals were treated with 50 mm3 of the test substance.

Vehicle:

water

Controls:

other: other eye acted as control

Amount / concentration applied:

TEST MATERIAL
- Amount(s) applied (volume or weight with unit): 0.05 ml
- Concentration (if solution): 25 % in water

Observation period (in vivo):

7 days

Number of animals or in vitro replicates:

Irritation parameter:

cornea opacity score

Basis:

mean

Time point:

other: 72 hours

Score:

Max. score:

Remarks on result:

other: no effect observed

Irritation parameter:

iris score

Basis:

mean

Time point:

other: 72 hours

Score:

Max. score:

Remarks on result:

other: no effect observed

Estimation method: Takes mode 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 ( 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 AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> Polarized Haloalkene 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) >> 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 >> 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 >> 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 Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkaline Earth OR Halogens OR Transition Metals by Groups of elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Benzene/ Naphthalene sulfonic acids (Less susceptible) Rank C OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Direct acylation involving a leaving group >> N-Carbonylsulfonamides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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 >> 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 AN2 >> Michael-type addition to quinoid structures OR AN2 >> Michael-type addition to quinoid structures >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures >> Substituted Phenols OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides 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: "n"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "o"

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: "p"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "q"

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: "r"

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: "s"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.5

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is <= -3.4

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

The substance, sodium 2-propyne-1-sulphonate is estimated to be not irritating to the eyes of Vienna White rabbits.

Executive summary:

The ocular irritiation potential of sodium 2 -propyne-1-sulphonate is estimated using OECD QSAR toolbox version 3.3

The substance, sodium 2-propyne-1-sulphonate is estimated to be not irritating to the eyes of Vienna White rabbits.

Endpoint conclusion

Endpoint conclusion:: no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:: no study available

Additional information

Skin irritation:

The skin irritation potential for sodium 2-propyne-1-sulphonatei s estimated using OECD QSAR toolbox version 3.3 .The test substance is estimated to be not irritating to skin of Vienna White rabbit.

In other study by (IUCLID dataset, 2000) with similar substance (1561-92-8) was assessed in rabbit.

The skin irritation study ofMethallyl sulfonate(CAS No:-1561-92-8)was performed in rabbits to determine its irritation potential.0.5 ml of the undiluted test substance was applied to the shaved back skin of 6 male rabbits. After occlusion for 24 hours, the bandage was removed. Skin reactions were scored 1–2 and 48 hours after removal of the bandage. Since no irritation was noted, the test material Methallyl sulfonate (CAS No:-1561-92-8) was found to be non irritant on rabbits’ skin.

In other study by (IFA (GESTIS), 2011) with similar substance (3039-83-6) was assessed in rabbit.The skin irritation study of Sodium vinyl sulfonatewas performed in 6 rabbits for observation period of24 hour. 0.5 ml of a 1, 10 and 30 % test solutionapplied occlusively to the skin of 6 rabbits. Slight edema was observed in only 1 out of 6 rabbits but it was recovered after 72 hours. Since no irritation was noted during the 24 hours observation period the test material Sodium vinyl sulfonate was found to be non irritant on rabbits’ skin.

On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as not irritating to the skin.

Eye Irritation:

The ocular irritation potential of sodium 2 -propyne-1-sulphonate is estimated using OECD QSAR toolbox version 3.3 The substance, sodium 2-propyne-1-sulphonate is estimated to be not irritating to the eyes of Vienna White rabbits.

From IUCLID dataset, 2000 for similar substance (1561-92-8), eye irritation study in rabbits was performed according to USA Interagency Regulatory Liaison Group Testing Standards and Guidelines Work Group. The mean irritation score in 6 animals after 72 hours was 0.33/110. Hence the test chemical can be considered as non-irritant to rabbit eyes.

From IUCLID dataset, 2000 for similar substance (3039-83-6), Draize test was performed on rabbits. 25% aqueous solution of sodium vinyl sulphonate was determined to be non –irritant to rabbit eyes

In another study by GESTIS for similar substance (3039-83-6), 0.1 ml of 30 % aqueous V. solution was applied to rabbits' eyes, according to the guidelines of the Food and Drug Administration. It did not cause any demonstrable irritation within a 72-hour observation period.

Hence the test chemical, sodium vinyl sulphonate can be considered non-irritant to rabbit eyes.

On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as not irritating to the eye.

Justification for selection of skin irritation / corrosion endpoint:
The skin irritation potential for sodium 2-propyne-1-sulphonatei s estimated using OECD QSAR toolbox version 3.3 The test substance is estimated to be not irritating to skin of Vienna White rabbit.

Justification for selection of eye irritation endpoint:
The ocular irritiation potential of sodium 2 -propyne-1-sulphonate is estimated using OECD QSAR toolbox version 3.3
The substance, sodium 2-propyne-1-sulphonate is estimated to be not irritating to the eyes of Vienna White rabbits.

Justification for classification or non-classification

The test substance sodium 2-propyne-1-sulphonate can be classified as not irritating to both skin and eye.

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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