Sodium 2-[(1-oxododecyl)amino]ethanesulphonate

Endpoint summary

Description of key information

The skin sensitization potential of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)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 of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)was predicted to be not sensitizing to the skin of female CBA guinea pig.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation

Remarks:

in vivo

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:

equivalent or similar to guideline

Guideline:

other: As mentioned below

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v3.3, 2017

GLP compliance:

not specified

Type of study:

guinea pig maximisation test

Justification for non-LLNA method:

No data available

Specific details on test material used for the study:

- Name of test material : Sodium 2-[(1-oxododecyl)amino]ethanesulphonate
- Molecular formula: C14H29NO4S.Na
- Molecular weight: 329.4342 g/mol
- Smiles notation : CCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-].[Na+]
- InChl : 1S/C14H29NO4S.Na/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19;/h2-13H2,1H3,(H,15,16)(H,17,18,19);/q;+1/p-1
- Substance type: Organic
- Physical state: solid

Species:

guinea pig

Strain:

CBA

Sex:

female

Details on test animals and environmental conditions:

No data available

No. of animals per dose:

No data available

Details on study design:

No data available

Challenge controls:

No data available

Positive control substance(s):

not specified

Statistics:

No data available

Positive control results:

No data available

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

No skin sensitization effect was observed

Remarks on result:

no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 8 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((("a" or "b" )  and ("c" and ( not "d") )  )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and "m" )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides by Protein binding by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acid moiety OR Amides OR Salt OR Surfactants-Anionic by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Substituted Mononitrobenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines 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 SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic 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 >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> p-Substituted Mononitrobenzenes 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 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.3

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR 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 >> Alkyl phenols 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 >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Schiff base formers OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  >> Ethylenediamines (including piperazine) OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Aromatic phenylureas OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >> Mustards by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Group 14 - Metalloids Si,Ge OR Group 15 - Phosphorus P OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At OR Group 2 - Alkaline Earth Be,Mg,Ca,Sr,Ba,Ra by Chemical elements

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Similarity boundary:Target: CCCCCCCCCCCC(=O)NCCS(=O)(=O)O{-}.[Na]{+}
Threshold=50%,
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 >= -1.92

Domain logical expression index: "p"

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

Interpretation of results:

other: Negative

Conclusions:

The skin sensitization potential of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4) 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 of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4) was predicted to be not sensitizing to the skin of female CBA guinea pig.

Executive summary:

The skin sensitization potential of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)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 of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)was predicted to be not sensitizing to the skin of female CBA guinea pig.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Skin sensitization 

In different studies, sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig and human for target chemical sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)and its structurally similar read across substancesSodium 2-(methyloleoylamino) ethane-1-sulphonate(137-20-2)andDeacnoic acid (334-48-5),the predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.

The skin sensitization potential of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)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 of sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)was predicted to be not sensitizing to the skin of female CBA guinea pig.

 Also these results are further supported by the experimental study conducted by NTRL (NTRL report, EPA-HQ-OPPT-2005-0055, 2006) for the structurally similar read across substance,Sodium 2-(methyloleoylamino) ethane-1-sulphonate(137-20-2)in guinea pig.The skin sensitization study of Sodium 2-(methyloleoylamino) ethane-1-sulphonate(137-20-2)was performed by Buhler test in 20 female Ibrn:GOHI; SPF(Himalayan spotted)guinea pigs.An additional 20 male animals in a positive control group. Alpha hexylcinnamaldehyde served as positive control and 10 female and 10 male in control group. Food and water provided libitum to all animals. The test item and vehicle were placed in to a glass beaker and weight/weight dilutions were prepared. The preparations were made immediately prior to each dosing.

 In induction phase, Total 3 inductions as one per week for three weeks were given using 50% concentration in PEG 300 using patch on left shoulder. The guinea pigs fur was shaved with a fine clipper blade just before exposure and closed patches were applied as 0.5 ml of the freshly prepared test item solution was placed in 25mm Hill Top Chamber. The Hill Top Chamber was firmly secured by an elastic plaster wrapped around the trunk of the animal and secured with an impervious adhesive tape. The occlusive dressing was left in place for 6 hr. The site was evaluated after 24 hr for any skin reaction. In challenge phase, test substance 50% concentration in same vehicle given as challenge dose2 weeks after last induction i.e on day 29.The site observed after 24 and 48hr post challenge dose. Responses were evaluated for two parameter as incidence index and severity index. No skin sensitizing reaction observed after challenge application so, in this study the incidence index and severity index were zero. No mortality was observed, hence no necropsies were performed. No symptoms of systemic toxicity were observed in the animals. The body weight of the animals was the range commonly recorded for animals of this strain and age.

 Positive control produced discrete/patchy to moderate /confluent erythema in twenty (at 24hr reading) and nineteen (at the 48hr reading) out of 20 test animals. No skin effect was observed in the control group. Hence Sodium 2-(methyloleoylamino) ethane-1-sulphonate(137-20-2)was considered to be not skin sensitizing in guinea pig

 Also further supported by the experimental study conducted by HSDB (TOXNET Toxicology Data Network, 2017) for the structurally similar read across substance, Deacnoic acid (334-48-5) in human . In skin sensitization study, 28 volunteers were tested by patch test at a concentration of 1% in petrolatum by 5 applications for 48 hr in 10 days in induction phase.

In challenge phase, 10-14 days after induction phase using same concentration as induction phase i.e 1% in petrolatum challenge was given and evaluated after 48hr.No skin reaction was observed therefore, the Deacnoic acid (334-48-5)was considered to be not sensitizing to humans.

Thus based on the above predictions on sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4) as well as its read across and applying weight of evidence, it can be concluded that sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4) is not a skin sensitizer. Thus comparing the above studies with the criteria of CLP regulation, sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)can be considered as not classified for skin sensitization.

 

 

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

Thus comparing the above studies with the criteria of CLP regulation, sodium 2-[(1-oxododecyl) amino]ethanesulphonate (70609-66-4)can be considered as not classified for skin sensitization.