Sodium benzenesulphinate

Endpoint summary

Description of key information

LD50 was estimated to be 2752 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with sodium benzenesulfinate.

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

Data is predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 401 (Acute Oral Toxicity)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test type:

standard acute method

Limit test:

no

Specific details on test material used for the study:

- Name of test material: sodium benzenesulfinate
- IUPAC name: sodium benzenesulfinate
- Molecular formula: C6H6O2SNa
- Molecular weight: 164.16 g/mole
- Substance type: Organic

Species:

rat

Strain:

Sprague-Dawley

Sex:

male/female

Details on test animals or test system and environmental conditions:

not specified

Route of administration:

oral: gavage

Vehicle:

water

Details on oral exposure:

not specified

Doses:

2752 mg/kg bw

No. of animals per sex per dose:

5

Control animals:

no

Details on study design:

not specified

Statistics:

not specified

Preliminary study:

not specified

Sex:

male/female

Dose descriptor:

LD50

Effect level:

2 752 mg/kg bw

Based on:

test mat.

Remarks on result:

other: 50 % mortality observed

Mortality:

not specified

Clinical signs:

other: not specified

Gross pathology:

not specified

Other findings:

not specified

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 ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl OR Overlapping groups OR Sulfinic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aryl OR Overlapping groups OR Sulfinic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Suflur {v+4} or {v+6} by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Anion OR Aromatic compound OR Cation OR Sulfinic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinone methides OR Radical OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines 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 >> Polycyclic Aromatic Hydrocarbon Derivatives by DNA binding by OASIS v.1.3

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 >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition by DNA binding by OECD

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "k"

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: "l"

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: "m"

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: "n"

Similarity boundary:Target: O=S(c1ccccc1)O{-}.[Na]{+}
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.53

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= -2.69

Interpretation of results:

Category 5 based on GHS criteria

Conclusions:

LD50 was estimated to be 2752 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with sodium benzenesulfinate.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for sodium benzenesulfinate. The LD50 was estimated to be 2752 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with sodium benzenesulfinate.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

2 752 mg/kg bw

Quality of whole database:

Data is Klimiach 2 and from OECD QSAR toolbox

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

In different studies, sodium benzenesulfinate has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments in rodents, i.e. most commonly in rats for sodium benzenesulfinate along with the study available on structurally similar read across substance Methanol, sodium salt (CAS no 124-41-4) and Sodium sulfite (CAS no 7757-83-7).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for sodium benzenesulfinate. The LD50 was estimated to be 2752 mg/kg bw when Sprague-Dawley male and female rats were orally exposed with sodium benzenesulfinate.

In a another experimental study conducted by E I Dupont DE Nemours & CO (OTS0555267, Haskell Laboratory, 1992) on structurally similar read across substance Methanol, sodium salt (CAS no 124-41-4), Crl: CD male rats were treated with Methanol, sodium salt in the concentration of 1500, 1800, 2250, 2380, 2600 and 3400 mg/kg bw in corn oil orally by gavage. All animals died at 2,600 and 3,400 mg/kg bw, 8 animals died at 2380 mg/kg bw, 2 animals died at 2,250 mg/kg bw, 5 animals died at 1,800 mg/kg bw and 1 animals died at 1,500 mg/kg bw. Deaths occurred up to 14 day after dosing. Laborad breathing, weakness and wet and stained perineal area were observed in all treated rats. Salivation and lethargy were observed in treated rats at 1,800 to 3,400 mg/kg bw, ataxia at 2380 to 2600 mg/kg bw, Stained face at 1800, 2380, 2600 and 3400 mg/kg bw, Lacrimation at 2600 and 3400 mg/kg bw, pallor at 2600 mg/kg bw, Chromodacryorrhea and ruffled fur at 1500 to 2600 mg/kg, Diarrhea and congestion at 1500 to 2380 mg/kg, Priapism at 1800 to 2600 mg/kg and gasping was observed in treated rat at 1500, 1600 to 3400 mg/kg. Weight loss for 9-14 days after dosing was observed in treated rats. Therefore, LD50 was considered to be 2037 mg/kg bw when Crl: CD male rats were treated with Methanol, sodium salt orally by gavage.

Also it is further supported by experimental data summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) on structurally similar read across substance Sodium sulfite (CAS no 7757-83-7), rats were treated with Sodium sulfite in the concentration of 3560 mg/kg bw orally. 50 % mortality was observed in treated rats at 3560 mg/kg. Skin and Appendages (Skin): Hair: Other, Convulsions or Effect on Seizure Threshold and Somnolence (General Depressed Activity) were observed in treated rat. Therefore, LD50 was considered to be 3560 mg/kg bw when rat were treated with Sodium sulfite orally.

Thus, based on the above studies and predictions on sodium benzenesulfinate and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, sodium benzenesulfinate can be not classified for acute oral toxicity.

Justification for classification or non-classification

Based on the above studies and predictions on sodium benzenesulfinate and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, sodium benzenesulfinate can be not classified for acute oral toxicity.