Sodium benzenesulphinate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Remarks:

in vivo

Type of information:

(Q)SAR

Adequacy of study:

key study

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 from OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached.

Data source

Reference

Reference Type:

other: Predicted data.

Title:

[R]: not sensitising; Estimation for Skin Sensitisation for CAS 873-55-2

Author:

Sustainability Support Services (Europe) AB

Year:

2017

Bibliographic source:

OECD QSAR toolbox version 3.3.

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: As mentioned below.

Principles of method if other than guideline:

Prediction is done using OECD QSAR Toolbox version 3.3.

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

Not specified.

Test material

Test material information

Constituent 1

Reference substance name:

Sodium benzenesulphinate

EC Number:

212-842-8

EC Name:

Sodium benzenesulphinate

Cas Number:

873-55-2

Molecular formula:

C6H6O2S.Na

IUPAC Name:

sodium benzenesulphinate

Details on test material:

SMILES:O=S(c1ccccc1)O{-}.[Na]{+}

Specific details on test material used for the study:

- Name of test material (as cited in study report): 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

In vivo test system

Test animals

Species:

guinea pig

Strain:

Dunkin-Hartley

Sex:

male/female

Details on test animals and environmental conditions:

No data available.

Study design: in vivo (non-LLNA)

Induction

Route:

epicutaneous, occlusive

Vehicle:

not specified

Challenge

Route:

epicutaneous, occlusive

Vehicle:

not specified

Day(s)/duration:

24 hour

No. of animals per dose:

20 animals

Details on study design:

No data available

Challenge controls:

No data available

Positive control substance(s):

not specified

Study design: in vivo (LLNA)

Statistics:

No data available

Results and discussion

In vivo (non-LLNA)

Results

Reading:

other: Challenge

Hours after challenge:

24

Group:

test chemical

No. with + reactions:

0

Total no. in group:

20

Clinical observations:

No skin sensitization effect were observed.

Remarks on result:

no indication of skin sensitisation

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
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 ( not "l") )  )  and "m" )  and "n" )  and "o" )  and ("p" and ( not "q") )  )  and "r" )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and "x" )  )

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 after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives 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.1.3

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 No alert found by Protein binding by OECD

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - ketones OR Michael addition >> Polarised Alkenes >> Polarised alkene - pyridines by Protein binding by OECD

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) by Protein binding potency

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions) ONLY

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic nitriles (Hepatotoxicity) Rank B by Repeated dose (HESS)

Domain logical expression index: "r"

Similarity boundary:Target: O=S(c1ccccc1)O{-}.[Na]{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Organic sulphonic salts by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Amorphous silica silicates OR Nitrates OR Sodium chlorite/Chlorine dioxide OR Soluble silicates by OECD HPV Chemical Categories

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.91

Domain logical expression index: "x"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.73

Applicant's summary and conclusion

Interpretation of results:

other: not sensitising

Conclusions:

Benzenesulfinate(873-55-2) was observed for its skin sensitizing potential.Benzenesulfinate was considered to be non sensitizing in Dunkin-Hartley guinea pig..

Executive summary:

The skin sensitization potential of Benzenesulfinate(873-55-2) was estimatedby SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzenesulfinate (873-55-2) was predicted to be non sensitizing to the skin of male and female Dunkin-Hartley guinea pig.