Sodium 2-(2-dodecyloxyethoxy)ethyl sulphate

Endpoint summary

Key value for chemical safety assessment

Effects on fertility

Link to relevant study records

Reference

Endpoint:

two-generation reproductive toxicity

Remarks:

based on test type (migrated information)

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.1

GLP compliance:

no

Species:

rat

Strain:

other: CD

Sex:

male/female

Route of administration:

oral: gavage

Vehicle:

CMC (carboxymethyl cellulose)

Duration of treatment / exposure:

10 days

Frequency of treatment:

Once daily

No. of animals per sex per dose:

26 animals/sex/dose

Control animals:

yes, concurrent vehicle

Dose descriptor:

NOAEL

Effect level:

907 mg/kg bw/day (actual dose received)

Based on:

test mat.

Sex:

male/female

Basis for effect level:

other: No effects observed at higher dose

Remarks on result:

other: Other details are not available

Remarks on result:

other: F1 generation details not predicted

Reproductive effects observed:

not specified

The prediction was based on dataset comprised from the following descriptors: "NOAEL Reproduction","NOAEL Growth and Development","NOAEL Toxicity","NOAEL fertility","NOAEL parental toxicity"
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" or "g" )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and ("l" and "m" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkoxy AND Ether AND Overlapping groups AND Sulfate by Organic functional groups (nested)

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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: "f"

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

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 Miscellaneous sulfide (=S) or oxide (=O) AND Oxygen, aliphatic attach [-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)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carbamates OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Direct acylation involving a leaving group >> N-acylated heteroaromatic amines OR Acylation >> Direct acylation involving a leaving group >> N-acylsulphonamides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ester aminolysis or thiolysis >> Diarylesters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents 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 OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Vinyl sulfonyl compounds OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes >> Activated electrophilic ethenylarenes OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Naphtoquinone and naphtoquinone imines OR Michael addition >> Quinone type compounds >> Quinone (di)imines OR Michael addition >> Quinone type compounds >> Quinone methide imines OR Michael addition >> Quinone type compounds >> Quinone methides OR Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Thiocyanates OR Nucleophilic addition >> Nucleophilic addition at polarized N-functional double bond OR Nucleophilic addition >> Nucleophilic addition at polarized N-functional double bond >> C-Nitroso compounds OR Schiff base formation OR Schiff base formation >> Nucleophilic cycloaddition to diketones OR Schiff base formation >> Nucleophilic cycloaddition to diketones >> Diketones OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN1 OR SN1 >> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR SN1 >> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >> Mercury compounds OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sulfur atom OR SN2 >> Nucleophilic substitution at sulfur atom >> Thiosulfate compounds OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Isothiazolones derivatives OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "k"

Similarity boundary:Target: C(CCCCCCCCCCC)OCCOCCOS(=O)(=O)O{-}.[Na]{+}
Threshold=10%,
Dice(Atom centered fragments)

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.69

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.37

Conclusions:

The No Observed Adverse Effect Level (NOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate in CD Rats was observed at dose concentration of 907 mg/kg bw/day (actual dose received)

Executive summary:

The No Observed Adverse Effect Level (NOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate in CD Rats was observed at dose concentration of 907 mg/kg bw/day (actual dose received).

Effect on fertility: via oral route

Endpoint conclusion:

no adverse effect observed

Dose descriptor:

LOAEL

907 mg/kg bw/day

Species:

rat

Quality of whole database:

The data is K2 level as the data has been obtained from QSAR model considered by OECD.

Effect on fertility: via inhalation route

Endpoint conclusion:

no study available

Effect on fertility: via dermal route

Endpoint conclusion:

no study available

Additional information

Toxicity to reproduction:

Based on the various studies available with Klimish rating 2 & 4 for target CAS NO 3088-31-1 and for the read across substances based on the category approach of organic functional group along with similar mechanistic approach and having structural similarities defined by QSAR toolbox. This data is combined with the prediction done using the QSAR toolbox for the target chemical based on similar category approach, the results is summarized as follows

 

Sr. No	End point	Value	Species	Effects	Remarks
1	NOAEL (Maternal)	907 mg/Kg bw /d	Rat	No effect on maternal toxicity	Predicted data for target chemical
2	LOAEL (Maternal)         NOAEL (Maternal)     NOAEL (developmental)	600 mg/Kg bw /d           300 mg/Kg bw /d       >600 mg/Kg bw /d	Rabbits	Marked maternal toxicity observed in the form of anorexia, weight loss, cachexia, death and abortion   No effects observed       No skeletal or visceral anomalies were observed.	Data from publication for CAS: 151-21-3
3	LOAEL (Maternal)         NOAEL (Maternal)     NOAEL (developmental)	600 mg/Kg bw /d           300 mg/Kg bw /d       >600 mg/Kg bw /d	Rat	Retarded weight gain, slight to moderate maternal reaction was observed     No adverse effects observed     The incidence of minor visceral and skeletal anomalies was also unaffected in rats.	Data from publication for CAS: 151-21-3
4	LOAEL (Maternal)       NOAEL (developmental)	300 mg/Kg bw /d         600 mg/Kg bw /d	mouse	Retarded weight gain, slight to moderate maternal reaction was observed     No adverse effects observed	Data from publication for CAS: 151-21-3
5	NOEL (42 days) (Maternal)     NOEL (14 days) (Maternal)	120 mg/kg bw/d       1200 mg/kg bw/d	Mouse	no impairment of epididymal sperm	Data from publication for CAS: 151-21-3

 

Based on the studies summarized in the above table it can be observed that NOAEL values varies from 120 -1200 mg/Kg bw/ d and LOAEL was found to be in range of 300 to 600 mg/kg bw/day based on the data from prediction for target as well as publication of read across substance. The predicted NOAEL values is estimated to be 907 mg/Kg bw /d which is well within the range and can be considered for the DNEL calculations. The effects observed on these doses was listed as follows

 

·        No effect on maternal toxicity.

·        Marked maternal toxicity observed in the form of anorexia, weight loss, cachexia, death and abortion

·        Retarded weight gain, slight to moderate maternal reaction was observed

·        no impairment of epididymal sperm

Thus based on above values it can be concluded that substance CAS NO 3088-31-1 is expected to show the similar toxicological effect based on the effects observed on the other category members. Since the no effective dose value (NOAEL) is higher than 120 mg/Kg bw/d thus based on this value it can be concluded that substance CAS NO 3088-31-1 is considered to be not toxic to reproduction below the dose level of 1200 mg/Kg bw/d.

Also CAS NO 3088-31-1 does not indicates any mechanistic trigger towards the toxicity to reproduction based on absence of noncyclic structure that would raise concern of EC CAS NO 3088-31-1 on toxicity to human reproduction. Thus CAS NO 3088-31-1 is considered to be not toxic to reproductive effects for the above mentioned dose levels.

Short description of key information:
The test substance sodium 2-(2-dodecyloxyethoxy)ethyl sulphate does not show any reperotoxic effects in rats.

Justification for selection of Effect on fertility via oral route:
The No Observed Adverse Effect Level (NOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate in CD Rats was observed at dose concentration of 907 mg/kg bw/day (actual dose received).

Effects on developmental toxicity

Description of key information

The test substance sodium 2-(2-dodecyloxyethoxy)ethyl sulphate does not show any developmental effects 

Link to relevant study records

Reference

Endpoint:

developmental toxicity

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.1

GLP compliance:

no

Limit test:

no

Species:

rabbit

Strain:

New Zealand White

Route of administration:

oral: gavage

Vehicle:

water

Analytical verification of doses or concentrations:

not specified

Duration of treatment / exposure:

Day 6-18

Frequency of treatment:

Daily

Duration of test:

Day 1-29

No. of animals per sex per dose:

13

Dose descriptor:

LOAEL

Effect level:

714 mg/kg bw/day (nominal)

Based on:

test mat.

Basis for effect level:

other: developmental toxicity

Remarks on result:

other: not specified

Abnormalities:

not specified

Localisation:

not specified

Description (incidence and severity):

not specified

Dose descriptor:

other: not specified

Based on:

not specified

Sex:

not specified

Basis for effect level:

other: not specified

Remarks on result:

other: not specified

Abnormalities:

not specified

Localisation:

other: not specified

Description (incidence and severity):

not specified

Developmental effects observed:

not specified

Treatment related:

not specified

Relation to maternal toxicity:

not specified

Dose response relationship:

not specified

Relevant for humans:

not specified

The prediction was based on dataset comprised from the following descriptors: LOAEL,NOAEL
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" or "g" or "h") and("i" and(not "j")) ) and(("k" or "l" or "m" or "n" or "o" or "p" or "q" or "r") and("s" and(not "t")) ) and(("u" or "v" or "w" or "x" or "y" or "z" or "aa" or "ab") and("ac" and(not "ad")) ) ) and "ae") and("af" and "ag") )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Alkoxy AND Ether AND Overlapping groups AND Sulfate by Organic functional groups (nested)

Domain logical expression index: "d"

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

Domain logical expression index: "e"

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: "f"

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

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 Miscellaneous sulfide (=S) or oxide (=O) AND Oxygen, aliphatic attach [-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)

Domain logical expression index: "h"

Similarity boundary:Target: C(CCCCCCCCCCC)OCCOCCOS(=O)(=O)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as No alert found by DNA binding by OASIS v.1.1

Domain logical expression index: "j"

Referential boundary:The target chemical should be classified as Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinoneimine Derivatives OR Michael addition >> Quinone type compounds >> Quinones OR Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Arenediazonium Salts OR Radical >> Generation of reactive oxygen species OR Radical >> Generation of reactive oxygen species >> Thiols OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Nitro Compounds OR Radical >> Radical mechanism by ROS formation >> Nitroso compounds OR Radical >> Radical mechanism by ROS formation >> Organic Peroxy Compounds OR Radical >> Radical mechanism by ROS formation >> Quinones OR Radical >> Radical mechanism by ROS formation >> Specific Imine and Thione Derivatives OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Aromatic and Heterocyclic Primary Amines OR Radical >> ROS formation after GSH depletion >> Quinoneimine Derivatives OR Schiff base fomers OR Schiff base fomers >> Direct acting Schiff base formers OR Schiff base fomers >> Direct acting Schiff base formers >> Specific Acetate Esters OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Nitroso compounds OR SN1 >> Carbenium ion formation >> Polycyclic Aromatic Hydrocarbons OR SN1 >> Carbenium ion formation >> Specific Acetate Esters OR SN1 >> Glutathione-induced nitrenium ion formation OR SN1 >> Glutathione-induced nitrenium ion formation >> Nitroso compounds OR SN1 >> Nitrenium and/or Carbenium ion formation OR SN1 >> Nitrenium and/or Carbenium ion formation >> Urea Derivatives OR SN1 >> Nitrenium ion formation OR SN1 >> Nitrenium ion formation >> Aromatic and Heterocyclic Primary Amines OR SN1 >> Nitrenium ion formation >> N-hydroxylamines OR SN1 >> Nitrenium ion formation >> Nitro Compounds OR SN1 >> Non-enzymatic nitroso radical and/or nirtosonium cation formation OR SN1 >> Non-enzymatic nitroso radical and/or nirtosonium cation formation >> Nitroso compounds OR SN1 >> Non-enzymatic nitroso radical and/or nirtosonium cation formation >> Urea Derivatives OR SN2 OR SN2 >> Acylating agents OR SN2 >> Acylating agents >> Specific Acetate Esters OR SN2 >> Carbenium Ion Formation OR SN2 >> Carbenium Ion Formation >> Arenediazonium Salts OR SN2 >> Diazonium ion formation OR SN2 >> Diazonium ion formation >> Specific Imine and Thione Derivatives OR SN2 >> Direct Acting Epoxides and Related OR SN2 >> Direct Acting Epoxides and Related >> Epoxides, Aziridines OR SN2 >> P450-mediated epoxidation OR SN2 >> P450-mediated epoxidation >> Polycyclic Aromatic Hydrocarbons OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> SN2 at sp3-carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom >> Sulfonates and Sulfates by DNA binding by OASIS v.1.1

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Referential boundary:The target chemical should be classified as Alkoxy AND Ether AND Overlapping groups AND Sulfate by Organic functional groups (nested)

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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: "p"

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

Domain logical expression index: "q"

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 Oxygen, aliphatic attach [-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)

Domain logical expression index: "r"

Similarity boundary:Target: C(CCCCCCCCCCC)OCCOCCOS(=O)(=O)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "s"

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

Domain logical expression index: "t"

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

Domain logical expression index: "u"

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

Domain logical expression index: "v"

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

Domain logical expression index: "w"

Referential boundary:The target chemical should be classified as Alkoxy AND Ether AND Overlapping groups AND Sulfate by Organic functional groups (nested)

Domain logical expression index: "x"

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

Domain logical expression index: "y"

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: "z"

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

Domain logical expression index: "aa"

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 Oxygen, aliphatic attach [-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)

Domain logical expression index: "ab"

Similarity boundary:Target: C(CCCCCCCCCCC)OCCOCCOS(=O)(=O)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "ac"

Referential boundary:The target chemical should be classified as No alert found by Protein binding by OASIS v1.1

Domain logical expression index: "ad"

Referential boundary:The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Acyl halide of carboxylic acids OR Acylation >> Direct acylation involving a leaving group >> Carbamates OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Direct acylation involving a leaving group >> N-acylated heteroaromatic amines OR Acylation >> Direct acylation involving a leaving group >> N-acylsulphonamides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated alkyl or aryl esters OR Acylation >> Ester aminolysis or thiolysis >> Diarylesters OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> Active cyclic agents OR Ionic OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates OR Ionic >> Electrostatic interaction of tetraalkylammonium ions with protein carboxylates >> Tetraalkylammonium ions 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 OR Michael addition >> Michael addition on conjugated systems with electron withdrawing group >> Vinyl sulfonyl compounds OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes OR Michael addition >> Michael type addition on vinyl pirydines and activated ethenylarenes >> Activated electrophilic ethenylarenes OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Naphtoquinone and naphtoquinone imines OR Michael addition >> Quinone type compounds >> Quinone (di)imines OR Michael addition >> Quinone type compounds >> Quinone methide imines OR Michael addition >> Quinone type compounds >> Quinone methides OR Nucleophilic addition OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond OR Nucleophilic addition >> Addition to Carbon-hetero double/triple bond >> Thiocyanates OR Nucleophilic addition >> Nucleophilic addition at polarized N-functional double bond OR Nucleophilic addition >> Nucleophilic addition at polarized N-functional double bond >> C-Nitroso compounds OR Radical OR Radical >> Free radical formation OR Radical >> Free radical formation >> Organic peroxy compounds OR Schiff base formation OR Schiff base formation >> Nucleophilic cycloaddition to diketones OR Schiff base formation >> Nucleophilic cycloaddition to diketones >> Diketones OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and pyrazolidinones derivatives >> Pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN1 OR SN1 >> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations OR SN1 >> Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >> Mercury compounds OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-activated haloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> alpha-haloalkanes OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Phosphates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Phosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Sulfonates OR SN2 >> Nucleophilic substitution at sulfur atom OR SN2 >> Nucleophilic substitution at sulfur atom >> Thiosulfate compounds OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes OR SN2 >> Ring opening SN2 reaction >> Isothiazolones derivatives OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated halogens OR SNAr >> Nucleophilic aromatic substitution on activated halogens >> Activated haloarenes by Protein binding by OASIS v1.1

Domain logical expression index: "ae"

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

Domain logical expression index: "af"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.289

Domain logical expression index: "ag"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.79

Conclusions:

The Low Observed Adverse Effect Level (LOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate on New Zealand White Rabbit was observed at dose concentration of 714 mg/kg bw/day.

Executive summary:

The Low Observed Adverse Effect Level (LOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate on New Zealand White Rabbit was observed at dose concentration of 714 mg/kg bw/day.

Effect on developmental toxicity: via oral route

Endpoint conclusion:

no study available

Dose descriptor:

LOAEL

714 mg/kg bw/day

Species:

rabbit

Quality of whole database:

The data is K2 level as the data has been obtained from QSAR model considered by OECD.

Effect on developmental toxicity: via inhalation route

Endpoint conclusion:

no study available

Additional information

Developmental toxicity

Based on the various studies available with Klimish rating 2 for the read across substances for CAS NO 3088-31-1 based on the category approach of organic functional group along with similar mechanistic approach and having structural similarities defined by QSAR toolbox. This data is combined with the prediction done using the QSAR toolbox for the target chemical based on similar category approach, the results is summarized as follows

Sr. No	End point	Value	Species	Route	Effects	Remarks
1	LOAEL	714 mg/ kg bw/ d	Rat	Oral	Mortality	Predicted data for target chemical
2	NOAEL developmental)	>600 mg/kg bw/day	Rabbit	oral	No minor visceral and skeletal anomalies were observed.	Data from publication for CAS: 151-21-3
3	NOAEL developmental)	>600 mg/kg bw/day	Rat	Oral	No minor visceral and skeletal anomalies were observed.	Data from publication for CAS: 151-21-3
4	NOAEL         LOAEL	300 mg/kg bw/day       600 mg/kg bw/day	Mouse	Oral	higher incidences of skeletal anomaly occurred in mice at higher dose	Data from publication for CAS: 151-21-3

 

Based on the studies summarized in the above table with oral routes it can be observed that a NOAEL value varies from 300 - 600 mg/Kg bw/ d and the LOAEL values is above 600 mg/kg bw/day. The predicted LOAEL value which is 714 mg/kg bw/d is considered to be valid prediction since it is higher than the highest NOAEL available. The effects observed on these doses was listed as follows

 

·        No minor visceral and skeletal anomalies were observed.

 

·        higher incidences of skeletal anomaly occurred in mice at higher dose

 

Thus based on above discussion it can be concluded that substance CAS NO 3088-31-1 is expected to show the similar toxicological effect based on the effects observed on the other category members. Since the no effective dose value (NOAEL) is higher than 300 mg/Kg bw/d thus based on this value it can be concluded that substance CAS NO 3088-31- is considered to be not toxic to maternal toxicity as well as developmental effects for the above mentioned dose. Also CAS NO 3088-31-1 does not indicates any mechanistic trigger towards the toxicity based on absence of noncyclic structure that would raise concern of CAS NO 3088-31-1 on toxicity to human reproduction & developmental effects. Thus CAS NO 3088-31-1 is considered to be not toxic to reproductive & developmental effects for the above mentioned dose levels.

 

Justification for selection of Effect on developmental toxicity: via oral route:
The Low Observed Adverse Effect Level (LOAEL) of sodium 2-(2-dodecyloxyethoxy)ethyl sulphate on New Zealand White Rabbit was observed at dose concentration of 714 mg/kg bw/day.

Justification for classification or non-classification

The substance sodium 2-(2-dodecyloxyethoxy)ethyl sulphate does not exhibit toxicity to the reproductive system upto the doses mentioned in the study end points.

Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.