Sodium benzenesulphinate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: sodium benzenesulfinate
- Molecular formula: C6H6O2SNa
- Molecular weight: 164.16 g/mol
- Smiles notation: c1(ccccc1)S(=O)[O-].[Na+]
- InChl : 1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Hardness:

171 mg CaCO3/L

Test temperature:

21 °C

pH:

7.9 - 8.0

Dissolved oxygen:

7.9 - 8.3 mg O2/L

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

130.5 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

The prediction was based on dataset comprised from the following descriptors: EC50
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 "f" )  and ("g" and ( not "h") )  )  and ("i" and "j" )  )

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 Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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: "h"

Referential boundary: The target chemical should be classified as Group  3 - Lanthanoids OR Group 11 - Trans.Metals Cu,Ag,Au OR Group 12 - Trans.Metals Zn,Cd,Hg OR Group 13 - Metalloids B OR Group 13 - Metals Al,Ga,In,Tl OR Group 14 - Metalloids Si,Ge OR Group 14 - Metals Sn,Pb OR Group 15 - Metals Bi OR Group 15 - Nitrogen N OR Group 15 - Phosphorus P OR Group 16 - Selennm Se OR Group 17 - Halogens Br OR Group 17 - Halogens Cl OR Group 17 - Halogens F OR Group 17 - Halogens F,Cl,Br,I,At OR Group 17 - Halogens I OR Group 2 - Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra OR Group 3 - Trans.Metals Sc,Y OR Group 4 - Trans.Metals Ti,Zr,Hf OR Group 5 - Trans.Metals V,Nb,Ta OR Group 6 - Trans.Metals Cr,Mo,W OR Group 7 - Trans.Metals Mn,Tc,Re OR Group 8 - Trans.Metals Fe,Ru,Os OR Group 9 - Trans.Metals Co,Rh,Ir by Chemical elements

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= -6.2

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.236

Validity criteria fulfilled:

not specified

Conclusions:

The short term toxicity on aquatic invertebrates was predicted for sodium benzenesulfinate (873-55-2). EC50 value was estimated to be 130.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 3H, sodium benzenesulfinate (873-55-2) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for sodium benzenesulfinate (873-55-2). EC50 value was estimated to be 130.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value,sodium benzenesulfinate (873-55-2) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for sodium benzenesulfinate (873-55-2). EC50 value was estimated to be 130.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, sodium benzenesulfinate (873-55-2) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

130.5 mg/L

Additional information

Short term toxicity to aquatic invertebrates for sodium benzenesulfinate (873-55-2) was summaries with predicted data for target and experimental studies of read across are summarised as follows:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for sodium benzenesulfinate (873-55-2). EC50 value was estimated to be 130.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, sodium benzenesulfinate (873-55-2) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Study was performed according to the OECD guideline 202 on read across sodium ethenesulfonate (3039-83-6) from IUCLID dataset (2000).The test was performed for 48 hrs After the experiment, the EC 50 value for sodium ethenesulfonate (3039-83-6) for short term toxicity to daphnia magna was determined to be >100 mg/l. Based on the value, sodium ethenesulfonate (3039-83-6) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Information for another read across benzenesulfonic acid (98-11-3) from IUCLID dataset, NOTOX Company, (2003) indicate that study was performed according to the OECD guideline 202. The test was performed for 48 hrs in daphnia magna. After the experiment, the EC 50 value for benzenesulfonic acid (98-11-3) for short term toxicity to aquatic invertebrates was determined to be 963000 mg/l. Based on the value, benzenesulfonic acid (98-11-3) was considered to be non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.

Based on the above prediction of target and studies of functional read across, it was considered that sodium benzenesulfinate (873-55-2) was non-toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.