Potassium dodecyl sulphate

Endpoint summary

Description of key information

LD50 was estimated to be 3430 mg/kg bw when Wistar male and female rats were orally exposed with methanetrisulfonic acid. 

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records

Reference

Endpoint:

acute toxicity: oral

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 QSAR Toolbox 3.3

Qualifier:

according to guideline

Guideline:

other: as below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Test type:

standard acute method

Limit test:

no

Specific details on test material used for the study:

- Name of test material : Potassium dodecyl sulfate
- Molecular formula : C12H25KO4S
- Molecular weight : 304.49 g/mole
- 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:

rat

Strain:

Wistar

Sex:

male/female

Details on test animals or test system and environmental conditions:

No data available

Route of administration:

oral: gavage

Vehicle:

water

Details on oral exposure:

No data available

Doses:

3430 mg/kg bw

No. of animals per sex per dose:

5-10

Control animals:

not specified

Details on study design:

No data available

Statistics:

No data available

Preliminary study:

No data available

Sex:

male/female

Dose descriptor:

LD50

Effect level:

3 430 mg/kg bw

Based on:

test mat.

Remarks on result:

other: Noo mortality observed

Mortality:

No data available

Clinical signs:

other: No data available

Gross pathology:

No data available

Other findings:

No data available

The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average 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 ( not "m") )  )  and ("n" and ( not "o") )  )  and "p" )  and "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 ("ac" and "ad" )  )

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 OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN2 OR SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting Epoxides and related >> Epoxides OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Sulfonates by DNA binding by OECD

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 Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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: "n"

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: "o"

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: "p"

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

Domain logical expression index: "q"

Similarity boundary:Target: CCCCCCCCCCCCOS(=O)(=O)O{-}.K{+}
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Not classified by Oncologic Primary Classification

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Peroxide Type Compounds by Oncologic Primary Classification

Domain logical expression index: "t"

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: "u"

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

Domain logical expression index: "v"

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 Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "w"

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

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Alkyl amide, urea, thiourea, nitroso urea, carbonate, guanidine and carbamate derivatives (21b1) OR Alkyl amide, urea, thiourea, nitroso urea, carbonate, guanidine and carbamate derivatives (21b1) >> Carbonate compounds OR Alpha-hydroxy and alkoxyacetic acid derivatives (22b) OR Known precedent reproductive and developmental toxic potential OR Metal atoms were identified OR Not covered by current version of the decision tree by DART scheme v.1.0

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Structural alert for nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.273

Domain logical expression index: "ad"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.17

Interpretation of results:

Category 5 based on GHS criteria

Conclusions:

LD50 was estimated to be 3430 mg/kg bw when Wistar male and female rats were orally exposed with methanetrisulfonic acid.

Executive summary:

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for methanetrisulfonic acid. The LD50 was estimated to be 3430 mg/kg bw when Wistar male and female rats were orally exposed with methanetrisulfonic acid. 

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LD50

Value:

3 430 mg/kg bw

Quality of whole database:

Data is Klimisch 2 and from OECD QSAR toolbox

Acute toxicity: via inhalation route

Endpoint conclusion

Endpoint conclusion:

no study available

Acute toxicity: via dermal route

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Acute oral toxicity:

In different studies, methanetrisulfonic acid has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimation in rodents, i.e. most commonly in rats for methanetrisulfonic acid along with the study available on structurally similar read across substance Propionic acid (CAS no 79-09-4) and Sodium octyl sulphate (CAS no 142-31-4), The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.

In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for methanetrisulfonic acid. The LD50 was estimated to be 3430 mg/kg bw when Wistar male and female rats were orally exposed with methanetrisulfonic acid. 

In another experimental study summarized by U.S. National Library of Medicine (ChemIDplus A Toxnet Database, 2017) on structurally similar read across substance Propionic acid (CAS no 79-09-4), rats was treated with Propionic acid in the concentration of 2600 mg/kg bw orally. 50 % mortality was observed in treated rats at 2600 mg/kg bw. Therefore, LD50 was considered to be 2600mg/kg bw when rat were treated with Propionic acid orally.

Also it is further supported by experimental study summarized by U.S. National Library of Medicine (ChemIDplus A Toxnet Database, 2017) on structurally similar read across substance Sodium octyl sulphate (CAS no 142-31-4), rats was treated with Sodium octyl sulphate in the concentration of 3200 mg/kg bw orally. 50 % mortality was observed in treated rats at 3200 mg/kg bw and Gastritis, Somnolence (General Depressed Activity), Hypermotility and Diarrhea were observed in treated rats. Therefore, LD50 was considered to be 3200 mg/kg bw when rats was treated with Sodium octyl sulphate orally.

Thus, based on the above studies and predictions on methanetrisulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, methanetrisulfonic acid can be classified as category V of acute oral toxicity.

Justification for classification or non-classification

Based on the above studies and predictions on methanetrisulfonic acid and its read across substances, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, methanetrisulfonic acid can be classified as category V of acute oral toxicity.