Potassium dodecyl sulphate

Endpoint summary

Description of key information

The skin sensitization potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not sensitising to the skin of Hartley guinea pigs. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

Remarks:

in vivo

Type of information:

(Q)SAR

Adequacy of study:

other information

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 QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

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 : Potassium dodecyl sulfate
- Molecular formula : C12H25KO4S
- Molecular weight : 304.49 g/mol
- Smiles notation : S(OCCCCCCCCCCCC)(=O)([O-])=O.[K+]
- InChl : 1S/C12H26O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid

Species:

guinea pig

Strain:

Hartley

Sex:

male/female

Details on test animals and environmental conditions:

not specified

Route:

intradermal and epicutaneous

Vehicle:

water

Adequacy of induction:

not specified

No.:

#1

Route:

epicutaneous, semiocclusive

Vehicle:

water

Adequacy of challenge:

not specified

No. of animals per dose:

not specified

Details on study design:

not specified

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

No skin sensitizing effects were observed.

Remarks on result:

no indication of skin sensitisation

Cellular proliferation data / Observations:

No skin sensitizing effects were observed.

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alkyl sulfates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkoxy OR Sulfate by Organic Functional groups ONLY

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Miscellaneous sulfide (=S) or oxide (=O) OR Suflur {v+4} or {v+6} OR Sulfate, linear [-O-SO2-O-] OR Sulfite, linear [-OS(=O)O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates by DNA binding by OASIS v.1.3

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> alpha,beta-Carbonyl compounds with polarized double bonds  by Protein binding by OASIS v1.3

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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: "p"

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: "q"

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: "r"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "t"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "u"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Alkoxy AND Sulfate by Organic Functional groups

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as No functional group found by Organic Functional groups

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All Melting Point > 200 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as (!Undefined)Group C Surface Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.275

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.47

Interpretation of results:

other: not sensitizing

Conclusions:

The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not sensitising to the skin of Hartley guinea pigs. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Hartley guinea pigs.

Executive summary:

The skin sensitization potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not sensitising to the skin of Hartley guinea pigs. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Hartley guinea pigs and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

Various studieshas been investigated for the test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9)and its structurally similar read across substancesPalmitic acid (CAS No: 57-10-3)anddisodium hexadecane-1-sulfonate octadecane-1-sulfonate (CAS no: 68955-20-4) .The predicted data using the OECD QSAR toolbox andDanish (Q) SAR Databasehas also been compared with the experimental data and summarized as below;

 

The skin sensitization potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not sensitising to the skin of Hartley guinea pigs. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Hartley guinea pigs.

 

 

According to Danish (Q) SAR Database, the skin sensitization was estimated to be negative on guinea pig and human for Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using Battery algorithm model of Danish QSAR. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not sensitizing when applied to human and guinea pig skin.

 

 

The above results were further supported by a modified repeated insult patch test (RIPT) carried out by Cosmetic Ingredient Review (CIR) Panel (1987) forstructurally similar read across substancePalmitic acid (CAS No: 57-10-3) in 52 human volunteers to determine the degree of sensitization caused by the chemical. Each subject was induced with patch of 2.2% Palmitic acid for 10 alternate days for the exposure period of 24 hours. After 2- to 3-week non treatment phase subjects were challenged at same concentration  by means of a single 48-h challenge patch. None of the 52 subjects had developed any skin sensitizing reaction. Thus the chemical Palmitic acid (CAS No: 57-10-3) was considered to be not sensitizing to the skin of in 52 human volunteers in a modified repeated insult patch test (RIPT).

 

 

The Guinea pig maximization testwas conducted byOECD SIDS 2007forstructurally similar read across substancedisodium hexadecane-1-sulfonate octadecane-1-sulfonate (CAS no: 68955-20-4) according to Directive 79/831/EWG, Annex V, Part B which further supports the above results In this test, animals were induced intradermally and epicutaneously. During intradermal induction animals received six intradermal injection of 0.1 ml FCA, 0.1 ml of a 0.1 % aqueous solution of the TS and .1 ml of a mixture (1:1) of undiluted FCA and a 0.2 % aqueous solution of the TS. After 8 days epicutaneous induction was performed by mean of application of 4X6 cm patch of a 10 % aqueous solution of the TS over 48 hrs under occlusive conditions. Animals were challenged after 14 days non treatment period with 0.2 ml of a 5 % aqueous solution of the TS over 24 hrs under occlusive conditions and skin reactions were scored 48 and 72 hrs after challenge. 1/20 animals showed a slight skin reaction in kind of a spotted redness 24 hrs after removing of the patches, which disappeared totally within 24 hrs. In controls no skin reactions were observed. Also no mortality and decreased body weight gain in treated animals were observed as result of bandaging. Thus on the basis of observed effects thechemicaldisodium hexadecane-1-sulfonate octadecane-1-sulfonate (CAS no: 68955-20-4) was considered to be not sensitizing to the skin of guinea pigs.

 

 

Thus on the basis of available data for thetarget chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) and its structurally similar read across substancesPalmitic acid (CAS No: 57-10-3)anddisodium hexadecane-1-sulfonate octadecane-1-sulfonate (CAS no: 68955-20-4),it can be concluded thatchemical Potassium dodecyl sulfate (CAS No: 4706-78-9) is unable to cause skin sensitization and considered as non skin sensitizer.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

 

Respiratory sensitisation

Endpoint conclusion

Endpoint conclusion:

no study available

Justification for classification or non-classification

The skin sensitization potential of test substance Potassium dodecyl sulfate (CAS No: 4706-78-9) and its structurally similar read across substancesPalmitic acid (CAS No: 57-10-3)anddisodium hexadecane-1-sulfonate octadecane-1-sulfonate (CAS no: 68955-20-4) were observed in various studies. From the results obtained from these studies it is concluded that the chemical Potassium dodecyl sulfate (CAS No: 4706-78-9) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.