Disodium 4-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethyl] 2-sulphonatosuccinate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 203 (Fish, Acute Toxicity Test)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (as cited in study report): disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula (if other than submission substance): C22H42O10S.2Na
- Molecular weight (if other than submission substance): 542.594 g/mol
- Smiles notation (if other than submission substance):[Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-]
- InChl (if other than submission substance): 1S/C22H42O10S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-29-13-14-30-15-16-31-17-18-32-21(23)19-20(22(24)25)33(26,27)28;;/h20H,2-19H2,1H3,(H,24,25)(H,26,27,28);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Liquid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Danio rerio (previous name: Brachydanio rerio)

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Hardness:

No data

Test temperature:

26 deg.C

pH:

7.1

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:

96 h

Dose descriptor:

LC50

Effect conc.:

120.26 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anionic Surfactants AND Esters (Acute toxicity) AND Nonionic Surfactants by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Anion OR Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR Carboxylic acid salt OR Cation OR Dialkylether OR Ether OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Carbonyl, aliphatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, aliphatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkoxy OR Carboxylic acid OR Carboxylic acid ester OR Ether OR Overlapping groups OR Sulfonic acid by Organic Functional groups (nested) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Alkoxy OR Carboxylic acid OR Carboxylic acid ester OR Ether OR Sulfonic acid by Organic Functional groups ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, aliphatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A by Repeated dose (HESS)

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.33

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.766

Validity criteria fulfilled:

not specified

Conclusions:

The Lethal concentration (LC50) value for disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate on Danio rerio (previous name: Brachydanio rerio) in a 96 hrs. study was estimated to be 120.26 mg/L on the basis of effects on mortality in static freshwater.

Executive summary:

The toxic effects of the test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no. 40754-59-4) were predicted using QSAR toolbox version 3.3. The prediction was based on the effects of the test compound on Danio rerio (previous name: Brachydanio rerio) in a static fresh water system during a 96 hour exposure. The lethal concentration (LC50) for the test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no. 40754-59-4) was estimated to be 120.26 mg/l on the basis of mortality effect. Thus, based on this value, test chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as non-toxic to fish and thus can be considered to be not classified as per the CLP classification criteria.

Description of key information

The toxic effects of the test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no. 40754-59-4) were predicted using QSAR toolbox version 3.3. The prediction was based on the effects of the test compound on Danio rerio (previous name: Brachydanio rerio) in a static fresh water system during a 96 hour exposure. The lethal concentration (LC50) for the test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (CAS no. 40754-59-4) was estimated to be 120.26 mg/l on the basis of mortality effect. Thus, based on this value, test chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as non-toxic to fish and thus can be considered to be not classified as per the CLP classification criteria.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

120.26 mg/L

Additional information

Four studies from prediction and experimental study using authorative database (J-check; 2017) for short term fish toxicity endpoint of target chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) with relevant read across which is structurally similar to the target chemical are summarized as follows:

 

In first study the short-term toxicity of the disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) to Danio rerio (previous name: Brachydanio rerio) was predicted using QSAR toolbox version. 3.3 (2017), based on the effects observed in a static freshwater system during 96 hr exposure. The lethal concentration (LC50) for the test compound disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) was estimated to be 120.26 mg/L. Thus, based on this value, test chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as non-toxic to fish and thus can be considered to be not classified as per the CLP classification criteria.

Another prediction report from EPI Suite ECOSAR version 1.10 predicted model for target indicate the 96 hours LC50 was estimated to be 71.551 mg/l on Fish for substance disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (CAS no.40754-59-4) on the basis of mortality effects using neutral organics class for prediction. Thus, based on this value, it can be concluded that the test chemical disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as toxic to fish. Since the test chemical is readily biodegradable in nature, disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.

Above aquatic classification for target chemical is supported by experimental study of read across chemical sodium octadec-9-enoate i.e Sodium oleate (Cas no. 143-19-1) in which the study was performed according to OECD Guideline 203 (Fish, Acute Toxicity Test). The study was based on the effects of the test compound sodium octadec-9-enoate (Sodium oleate) on fish in fresh water system. Based on effect on mortality of the test organism fish, the 96 hr LC50 value was determined to be >100 mg/l. Thus, based on the LC50 value, it can be concluded that the substance sodium octadec-9-enoate (Sodium oleate) can be considered as non toxic to fish and thus it can be considered to be not classified for aquatic classification as per CLP regulation.

For another read across sodium stearate (Cas no.822-16-2) the study was performed according to OECD Guideline 203 (Fish, Acute Toxicity Test). The study was based on the effects of the test compound sodium stearate on fish in fresh water system. Based on effect on mortality of the test organism fish, the 96 hr LC50 value was determined to be >100 mg/l. Thus, based on the LC50 value, it can be concluded that the substance sodium stearate can be considered as non toxic to fish and thus it can be considered to be not classified for aquatic classification as per CLP regulation.

All available median lethal concentration (LC50) values for fish toxicity in acute exposure is in the range of 71.551 -120.26 mg/l, but since the target substance is readily biodegradable, it can be considered that 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate (Cas no. 40754-59-4) is likely to be non-toxic to fish at environmentally relevant concentrations and thus can be considered to be not classified for aquatic environment as per the CLP classification criteria.