Potassium dodecyl sulphate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

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 v 3.3 and the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: estimated data

Version / remarks:

no data

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using OECD QSAR toolbox v 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

Analytical monitoring:

not specified

Details on sampling:

no data

Vehicle:

not specified

Details on test solutions:

no data

Test organisms (species):

Daphnia magna

Details on test organisms:

no data

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

no data

Post exposure observation period:

no data

Hardness:

no data

Test temperature:

no data

pH:

no data

Dissolved oxygen:

no data

Salinity:

no data

Conductivity:

no data

Nominal and measured concentrations:

no data

Details on test conditions:

no data

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

164.228 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: no more information

Details on results:

no data

Results with reference substance (positive control):

no data

Reported statistics and error estimates:

no data

The prediction was based on dataset comprised from the following descriptors: EC50
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 "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "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 Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

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"

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

Domain logical expression index: "k"

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: "l"

Referential boundary: The target chemical should be classified as 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 alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as > 100 days by Ultimate biodeg

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.757

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.52

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 164.22mg/l when Potassium dodecyl sulfate exposed to Daphnia magna for 48hrs.

Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 4706 -78 -9 (Potassium dodecyl sulfate). The EC50 value was estimated to be 164.22mg/l when Potassium dodecyl sulfate exposed to Daphnia magna for 48hrs.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 4706 -78 -9 (Potassium dodecyl sulfate). The EC50 value was estimated to be 164.22mg/l when Potassium dodecyl sulfate exposed to Daphnia magna for 48hrs.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

164.22 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical and read across chemicals have been reviewed to determine the toxic nature of target chemical Potassium dodecyl sulfate (4706-78-9). The studies are as mentioned below:

 

In the first weight of evidence study according to the QSAR toolbox for 4706-78-9, based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, toxicity on Daphnia magna was predicted for 4706 -78 -9 (Potassium dodecyl sulfate). The EC50 value was estimated to be 164.22mg/l when Potassium dodecyl sulfate exposed to Daphnia magna for 48hrs.

 

In another weight of evidence study for read across chemical which support QSAR classification was Ammonium peroxydisulfate (7727-54-0), the study carried out for the determination of toxic level of chemical Ammonium peroxydisulfate. Daphnia magna taken as a test organism in the study. Test chemical expose with the 5 daphnia magna for 48hrs by performing static method. Based on mortality of the test organism daphnia magna by test chemical Ammonium peroxydisulfate, the EC50 was (101mg/l) 101000ug/l.

 

In the third weight of evidence study for second RA chemical was ferrous sulphate (7727-78-7) from ecotox databases, 2017. Evaluation of short term toxicity of Ferrous sulfate on the growth of daphnia magna for 16 hrs. Daphnia magna taken as a test organism. Static method was performed. Based on the immobilization of daphnia magna by the ferrous sulphate the 16hrs NOEC value was 152 mg/l. Based on the NOEC concentration Ferrous sulfate consider as non-toxic to daphnia magna and consider as not classified as per mention in CLP classification criteria.

 

Similarly in the another weight of evidence study for read across chemical which support QSAR classification was Ammonium peroxydisulfate (7727-54-0) from SIDS report 2005. Evaluation of toxic nature of ammonium persulphate on the growth of Daphnia magna. <24 hours ages of daphnia magna was used under the static method. The 95% confidence interval was (103-139 mg/L).Test solutions were prepared from a stock solution of 10 g ammonium persulfate/L in filtered, deionized, well water. Immobilization and some abnormal behavior was observed because of exposure of chemical with daphnia magna. Based on the immobilization of daphnia magna by the ammonium persulphate, the EC50 value was 120 mg/l. Based on the EC50 value ammonium persulphate was nontoxic and it is consider as not classified as per the CLP classification criteria.

 

Based on the data obtain from various databases ecotox, QSAR toolbox version 3.3, SIDS report for target and RA chemicals Potassium dodecyl sulfate (4706-78-9) was not toxic to the daphnia magna and it was consider as not classified as per the CLP classification criteria.