Potassium dodecyl sulphate

Endpoint summary

Description of key information

Skin irritation:

The dermal irritation potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to skin and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Eye irritation:

The ocular irritation potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: 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 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

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:

rabbit

Strain:

New Zealand White

Details on test animals or test system and environmental conditions:

No data available

Type of coverage:

not specified

Preparation of test site:

not specified

Vehicle:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

72 hours

Observation period:

72 hours

Number of animals:

No data available

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

72 h

Reversibility:

not specified

Remarks on result:

no indication of irritation

Irritant / corrosive response data:

no skin irritation was observed.

Estimation method: Takes mode value from the 5 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 "l" )  and ("m" and ( not "n") )  )  and "o" )  and "p" )  and "q" )  and "r" )  and ("s" and "t" )  )

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 High (Class III) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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: "n"

Referential boundary: The target chemical should be classified as Group  3 - Lanthanoids OR Group 10 - Trans.Metals Ni,Pd,Pt 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 - Nitrogen N OR Group 15 - Phosphorus P 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: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "r"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=100%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

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

Domain logical expression index: "t"

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

Interpretation of results:

other: not irritating

Conclusions:

The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to skin.

Executive summary:

The dermal irritation potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to skin and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: 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 version 3.3 and QMRF report has been attached

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

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:

rabbit

Strain:

New Zealand White

Details on test animals or tissues and environmental conditions:

No data available

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

4 days

Observation period (in vivo):

4 days

Duration of post- treatment incubation (in vitro):

No data available

Number of animals or in vitro replicates:

No data available

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

other: 4 days

Reversibility:

not specified

Remarks on result:

no indication of irritation

Irritant / corrosive response data:

no eye irritation was observed.

Estimation method: Takes mode value from the 9 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 ("j" and ( not "k") )  )  and "l" )  and "m" )  and "n" )  and ("o" and "p" )  )

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 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 Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as Group  3 - Lanthanoids OR Group 10 - Trans.Metals Ni,Pd,Pt 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: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=60%,
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 >= 0.777

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.15

Interpretation of results:

other: not irritating

Conclusions:

The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to eye.

Executive summary:

The ocular irritation potential of Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance Potassium dodecyl sulfate (CAS No: 4706-78-9) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result Potassium dodecyl sulfate (CAS No: 4706-78-9) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation:

Various studieshas been investigated for the test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9)to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9)and its structurally similar read across substancesPalmitic acid (CAS No: 57-10-3)andDecane (CAS No: 124-18-5).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) .The chemical Potassium dodecyl sulfate (CAS No: 4706-78-9)is estimated to be not irritating to skin of New Zealand White rabbits.

The Cosmetic Ingredient Review (CIR) Panel (1987) carried out a single insult occlusive patch test (SIOPT) to assess the skin irritation potential ofstructurally similar read across substancePalmitic acid (CAS No: 57-10-3) in six albino rabbits which supports above results.In this study, the 0.05ml of chemical was applied to the intact and abraded skin of each rabbits and later observed for skin lesions.No known signs of irritation were observed in treated animals. Hence the test chemicalPalmitic acid (CAS No: 57-10-3)was considered to be not irritating to the skin ofalbinorabbits.

 

 

The above results were further supported by experimental study conducted by (IFA) GESTIS (2017) forstructurally similar read across substanceDecane (CAS No: 124-18-5) in order to determine its irritation efficacy according to OECD guideline 404.Each rabbit received the chemical dermally for 72 hours and later cutaneous reactions were scored.Very slight irritation was observed with maximum irritation indexof 1.5. Hence the chemicalDecane (CAS No: 124-18-5)was considered to be not irritating to therabbits’ skin.

 

 

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)andDecane (CAS No: 124-18-5),it can be concluded thatchemical dodecyl sulfate (CAS No: 4706-78-9) is unable to cause skin irritation and considered as not irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

 

 

Eye irritation:

In different studies,the test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9)its structurally similar read across substances Stearic acid (CAS No: 57-11-4)andDecane (CAS No: 124-18-5) .The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;

 

 

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the ocular irritation potential was estimated for test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) .The chemical Potassium dodecyl sulfate (CAS No: 4706-78-9)is estimated to be not irritating to eye of New Zealand White rabbits.

The Cosmetic Ingredient Review (CIR) Panel (1987) carried out a Draize study to assess the eye irritation potential ofstructurally similar read across substancePalmitic acid (CAS No: 57-10-3) in six New Zealand white rabbits which supports above results.The chemical was installed into the eye of each animal at concentration of 65% in ethylene oxide and then observed for ocular lesions.No known signs of irritation were observed in treated animals. Hence the chemicalStearic acid (CAS No: 57-11-4)was considered to be not irritating to the eye ofNew Zealand white rabbits.

 

 

The above results were further supported by experimental study conducted by (IFA) GESTIS (2017) forstructurally similar read across substanceDecane (CAS No: 124-18-5) according to OECD guideline 405.The chemical was placed into the eye of each rabbits and then eyes were scored after 24 and 48 hours.Very slight irritation was observed with maximum irritation indexof 1. Hence the chemicalDecane (CAS No: 124-18-5)was considered to be not irritating to therabbits’ eye.

 

 

Thus on the basis of available data for thetarget chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) and its structurally similar read across substancesStearic acid (CAS No: 57-11-4)andDecane (CAS No: 124-18-5),it can be concluded thatchemical dodecyl sulfate (CAS No: 4706-78-9) is unable to cause eye irritation and considered as not irritating.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.

Justification for classification or non-classification

The skin and eye irritation potential of test chemicalPotassium dodecyl sulfate (CAS No: 4706-78-9) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemicalPotassium dodecyl sulfateis unlikely to cause skin and eye irritation. HencePotassium dodecyl sulfate (CAS No: 4706-78-9)can be classified under the category “Not Classified” for skin and eye as per CLP.