Disodium benzene-1,3-disulphonate

Endpoint summary

Description of key information

The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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 from OECD QSAR toolbox v3.3 and the QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: As mentioned below

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3.

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

Not specified

Specific details on test material used for the study:

- Name of test material: disodium benzene-1,3-disulphonate
- Molecular formula: C6H6O6S2.2Na
- Molecular weight: 282.204 g/mol
- Smiles notation : S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1.[Na+].[Na+]
- InChl : 1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Solid

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Details on test animals and environmental conditions:

No data available.

Route:

other: No data available.

Route:

other: No data available.

No. of animals per dose:

No data available.

Details on study design:

No data available.

Positive control substance(s):

not specified

Statistics:

No data available.

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

No skin sensitization effect were observed.

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and "n" )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and ( not "w") )  )  and ("x" and ( not "y") )  )  and ("z" and ( not "aa") )  )  and ("ab" and ( not "ac") )  )  and ("ad" and ( not "ae") )  )  and "af" )  and "ag" )  and ("ah" and "ai" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic 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 Aromatic compound 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 Reactive unspecified by Acute aquatic toxicity MOA by OASIS

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"

Similarity boundary:Target: O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Similarity boundary:Target: O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "i"

Similarity boundary:Target: O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alkyl sulfates OR Amidopropylbetaine OR Aryl substituted peroxy esters OR Dialkyl peroxides OR m,p - Cresols OR Multifunctional acrylates OR Primary amines by OECD HPV Chemical Categories

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Stable form by Tautomers unstable

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Conjugated keto(scy) - 1,5-H shift OR Enol form OR Hydroxyazo form (fused rings) - 1,5-H shift OR Keto form (5-membered heteroarenes) - 1,3-H shift OR Ketohydrazone form - 1,5-H shift OR Thiolactim form by Tautomers unstable

Domain logical expression index: "n"

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: "o"

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

Domain logical expression index: "p"

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: "q"

Referential boundary: The target chemical should be classified as Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Chloroacetamides (SN2) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation at a carbonyl with a leaving group OR Acylation >> Direct acylation at a carbonyl with a leaving group >> Phenyl acetates OR Acylation >> Ring opening acylation at a carbonyl OR Acylation >> Ring opening acylation at a carbonyl >> Anhydrides OR Pro-Michael Addition OR Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition >> Pro-quinone and related >> Phenylenediamines OR Pro-Schiff base formation OR Pro-Schiff base formation >> Pro-cross linking Schiff base OR Pro-Schiff base formation >> Pro-cross linking Schiff base >> Hexamine OR Schiff base formation OR Schiff base formation >> Ureas OR Schiff base formation >> Ureas >> Thioureas OR SN2 OR SN2 >> Ring opening SN2 OR SN2 >> Ring opening SN2 >>  Epoxides by Respiratory sensitisation

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "w"

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 >> Azlactones and unsaturated lactone derivatives  OR Acylation >> Direct acylation involving a leaving group >> Carbamates  OR Acylation >> Direct acylation involving a leaving group >> Diacyl peroxides, anhydrides (sulphur analogues of diacyl peroxides)   OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR Michael Addition OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds OR Michael Addition >> alpha,beta-Unsaturated carbonyl compounds >> Lactones OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> (Thio)Phosphates  OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as H-acceptor-path3-H-acceptor by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as 1,3-dialkoxy-benzene OR alpha,beta-unsaturated carbonyls OR Aromatic diazo OR Nitro-aromatic OR No alert found OR Oxolane OR Primary aromatic amine, hydroxyl amine and its derived esters by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as No alert found by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "ac"

Referential boundary: The target chemical should be classified as Alkyl hydroperoxides by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "ad"

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: "ae"

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

Domain logical expression index: "af"

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

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "ah"

Parametric boundary:The target chemical should have a value of log Kow which is >= -5.88

Domain logical expression index: "ai"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.92

Interpretation of results:

other: Non sensitizer

Conclusions:

The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.

Executive summary:

The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization

In different studies, Disodium benzene-1,3-disulfonate (831-59-4) has been investigated for potential for dermal sensitization to a greater or lesser extent. The study are based on in vivo experiments in guinea pig for target chemical Disodium benzene-1,3-disulfonate (831-59-4) and its structurally similar read across substancesZinc bis(4-hydroxybenzenesulfonate (127-82-2) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.

The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.

Supported by experimental data conducted by Cosmetic Ingredient Review panel (JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY, 1986) on structurally similar read across substance Zinc bis(4-hydroxybenzenesulfonate (127-82-2) onGuineapigs.The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. Zinc bis(4-hydroxybenzenesulfonate (127-82-2)was assessed for its possible contact allergenic potential. For this purpose Buehler test was performed on a group of 20 Hartley albino guinea pigs. In induction exposure 0.5 ml dose of a 16% (w/v) of test material and ethanol as a vehicle was applied to the clipped back skin of the test animals. Three exposures of 6 h each comprised the induction phase. After a 2-wee of rest period, a challenge patch was applied to the site using a 16% (w/v) solution of the test material in acetone. The test sites were scored 24 and 48 h after application of the challenge patch. No sensitization reactions were reported. Therefore Zinc bis(4-hydroxybenzenesulfonate (127-82-2) was considered to be non sensitizing in Hartley albino guinea pigs by Buehler test.

Thus based on the above predictions on Disodium benzene-1,3-disulfonate (831-59-4)  as well as its read across substances and applying weight of evidence, it can be concluded that Disodium benzene-1,3-disulfonat is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Disodium benzene-1,3-disulfonate (831-59-4) can be considered as not classified for skin sensitization effects.

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Thus comparing the above annotations with the criteria of CLP regulation, Disodium benzene-1,3-disulfonate (831-59-4) can be considered as not classified for skin sensitization effects.