N,N-dimethylglycinium chloride

Endpoint summary

Description of key information

Skin irritation:

The dermal irritation potential of 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 : 2-(dimethylamino)acetic acid hydrochloride; N,N-dimethylglycinium chloride
- Molecular formula : C4H10ClNO2
- Molecular weight : 139.581 g/mol
- Smiles notation : OC(=O)CN(C)C.Cl
- InChl : 1S/C4H9NO2.ClH/c1-5(2)3-4(6)7;/h3H2,1-2H3,(H,6,7);1H
- 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:

occlusive

Preparation of test site:

shaved

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

4 hours

Observation period:

72 hours

Number of animals:

3

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 9 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and ("j" and ( not "k") )  )  and "l" )  and "m" )  and "n" )  and "o" )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and ( not "w") )  )  and ("x" and ( not "y") )  )  and "z" )  and "aa" )  and ("ab" and "ac" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aliphatic Amines AND Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Amino, aliphatic attach [-N<] OR Carbonyl, aliphatic attach [-C(=O)-] OR Miscellaneous sulfide (=S) or oxide (=O) OR No functional group found OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine OR Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR No functional group found OR Tertiary aliphatic amine OR Tertiary amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3 ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found AND SN1 AND SN1 >> Iminium Ion Formation AND SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD ONLY

Domain logical expression index: "h"

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: "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 Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found AND Overlapping groups by Organic Functional groups (nested)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acetoxy OR Acrylate OR Alcohol OR Aliphatic Amine, primary OR Alkane branched with quaternary carbon OR Alkane, branched with tertiary carbon OR Alkene OR Alkoxy OR AlkoxySilane OR Allyl OR Alpha amino acid OR Aryl OR Borate ester OR Bridged-ring heterocycles OR Carbamate OR Cobalt, salt OR Cycloalkane OR Cycloalkene OR Cycloketone OR Disiloxane OR Ether OR Fused saturated heterocycles OR Isopropyl OR Ketone OR Nitrile OR N-Oxide OR Oxocarboxylic acid OR Peroxycarboxylic acid OR Phosphite ester OR Phosphonate ester OR Piperazine OR Saturated heterocyclic amine OR Saturated heterocyclic fragment OR Silane OR tert-Butyl OR Thioalcohol by Organic Functional groups (nested)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND No functional group found AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "m"

Similarity boundary:Target: Cl_CN(C)CC(O)=O
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Similarity boundary:Target: Cl_CN(C)CC(O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Similarity boundary:Target: Cl_CN(C)CC(O)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Exclusion rules not met AND Group CN Melting Point > 180 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as (!Undefined)Group C Surface Tension > 62 mN/m OR Group All log Kow < -3.1 OR Group All Melting Point > 200 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Halogenated Cycloalkane Type Compounds AND Not classified by Oncologic Primary Classification

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Inorganic chemical AND Not covered by current version of the decision tree AND Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Metal atoms were identified OR Metals (1a) by DART scheme v.1.0

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] AND -CH2-  [linear] AND Methyl  [-CH3] AND Not calculated AND Tertiary amine by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Quaternary amine by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] AND -CH2-  [linear] AND Methyl  [-CH3] AND No alert found AND Tertiary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "z"

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

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as High (Class III) AND Low (Class I) by Toxic hazard classification by Cramer (original) ONLY

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.79

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.278

Interpretation of results:

other: not irritating

Conclusions:

The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) can be considered to be not irritating to skin.

Executive summary:

The dermal irritation potential of 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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

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 : 2-(dimethylamino)acetic acid hydrochloride; N,N-dimethylglycinium chloride
- Molecular formula : C4H10ClNO2
- Molecular weight : 139.581 g/mol
- Smiles notation : OC(=O)CN(C)C.Cl
- InChl : 1S/C4H9NO2.ClH/c1-5(2)3-4(6)7;/h3H2,1-2H3,(H,6,7);1H
- 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:

single application

Observation period (in vivo):

24/48/72 hours

Number of animals or in vitro replicates:

3

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

24/48/72 h

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 11 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((((((((((((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and "u" )  and "v" )  and "w" )  and "x" )  and "y" )  and "z" )  and "aa" )  and "ab" )  and "ac" )  and "ad" )  and "ae" )  and ("af" and ( not "ag") )  )  and ("ah" and ( not "ai") )  )  and ("aj" and ( not "ak") )  )  and ("al" and "am" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aliphatic Amines AND Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary OR Carboxylic acid OR No functional group found OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Amino, aliphatic attach [-N<] OR Carbonyl, aliphatic attach [-C(=O)-] OR Miscellaneous sulfide (=S) or oxide (=O) OR No functional group found OR Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine OR Carbonic acid derivative OR Carboxylic acid OR Carboxylic acid derivative OR No functional group found OR Tertiary aliphatic amine OR Tertiary amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Exclusion rules not met by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group All log Kow < -3.1 OR Group All Melting Point > 200 C OR Group C Aqueous Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN Molecular Weight > 290 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic esters of chloro formic acid OR Organic sulphonic salts by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkyl (C<5) or benzyl ester of sulphonic or phosphonic acid OR Alkyl carbamate and thiocarbamate OR Alkyl hydroperoxides OR alpha,beta-unsaturated aliphatic alkoxy group OR alpha,beta-unsaturated carbonyls OR Epoxides and aziridines OR Hydrazine OR Simple aldehyde by in vitro mutagenicity (Ames test) alerts by ISS

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Halogenated Cycloalkane Type Compounds AND Not classified by Oncologic Primary Classification

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acrylate Reactive Functional Groups OR Aldehyde Type Compounds OR Alkyl Sulfate and Alkyl Alkanesulfonate Type Compounds OR Organophosphorus Type Compounds OR Peroxide Type Compounds OR Siloxane Type Compounds by Oncologic Primary Classification

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha, beta - Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition to alpha, beta-unsaturated acids and esters >> alpha, beta - Unsaturated Carboxylic Acids and Esters by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "q"

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: "r"

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 >> Anhydrides (sulphur analogues of anhydrides)  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 >> Cyanoalkenes OR SN2 OR SN2 >> Interchange reaction with sulphur containing compounds OR SN2 >> Interchange reaction with sulphur containing compounds >> Thiols and disulfide compounds  by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "s"

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

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Alkali Earth OR Alkaline Earth OR Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of elements

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND No functional group found AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND No functional group found AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Aliphatic Amine, tertiary AND Carboxylic acid AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND No functional group found AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "ac"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Amino, aliphatic attach [-N<] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND No functional group found AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "ad"

Similarity boundary:Target: Cl_CN(C)CC(O)=O
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "ae"

Similarity boundary:Target: Cl_CN(C)CC(O)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "af"

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

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as Valproic acid (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "ah"

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

Domain logical expression index: "ai"

Referential boundary: The target chemical should be classified as Aliphatic nitriles (Hepatotoxicity) Rank B by Repeated dose (HESS)

Domain logical expression index: "aj"

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

Domain logical expression index: "ak"

Referential boundary: The target chemical should be classified as Aliphatic amines (Mucous membrane irritation) Rank C OR Carboxylic acids (Hepatotoxicity) No rank by Repeated dose (HESS)

Domain logical expression index: "al"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.68

Domain logical expression index: "am"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.269

Interpretation of results:

other: not irritating

Conclusions:

The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) can be considered to be not irritating to eye.

Executive summary:

The ocular irritation potential of 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The substance 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs and humans for target chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) and its structurally similar read across substancesAdipic acid (CAS no: 124-04-9)andGlycine (CAS no: 56-40-6).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 chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7)  .The chemical 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) is estimated to be not irritating to skin of New Zealand White rabbits.

 

The Cosmetic Ingredient Review Expert Panel {International Journal of Toxicology; 2012 Jul-Aug;31(4 Suppl):5S-76S} conductedskin irritation test for read across substanceAdipic acid (CAS no: 124-04-9) on intact skin of ten guinea pigs to assess its skin irritation potential.The test material was applied to the intact skin of each rabbit at as dose of 50% in propylene glycol and later observed for skin reactions.Since none of the guinea pigs showed any signs of skin irritation, the chemicalAdipic acid (CAS no: 124-04-9)was considered to be not irritating to the skin of guinea pigs.

 

The above results were further supported by the another dermal irritation study carried out by Cosmetic Ingredient Review Expert Panel {International Journal of Toxicology; 2013 Nov-Dec;32(6 Suppl):41S-64S} of read across chemical Glycine (CAS no: 56-40-6) on 104 patients to determine its adverse effects caused by the chemical as a part of Human Repeated Insult Patch Test. When the chemical was tested at a dose of 2% in moisturizer under occlusive condition, no skin irritation effects were observed. Hence the chemical Glycine (CAS no: 56-40-6)was considered to not irritating the skin of 104 patients.

 

 

Thus on the basis of available data for thetarget chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) and its structurally similar read across substancesAdipic acid (CAS no: 124-04-9)andGlycine (CAS no: 56-40-6),it can be concluded thatchemical 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) its structurally similar read across substancesArginine (CAS no: 74-79-3)and Glycine (CAS no: 56-40-6),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 eye irritation potential was estimated for test chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) .The chemical 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) is estimated to be not irritating to eye of New Zealand White rabbits.

 

The above results were further supported by the two ocular irritation studies conducted by Cosmetic Ingredient Review Expert Panel {International Journal of Toxicology; 2013 Nov-Dec;32(6 Suppl):41S-64S} for two read across chemical Arginine (CAS no: 74-79-3)and Glycine (CAS no: 56-40-6) as below;

 

A Draize test was conducted in 4 male New Zealand White albino rabbits to assess the eye irritation potential of read across chemical Arginine (CAS no: 74-79-3). About 5% of Arginine was installed into the eye of each rabbit and later observed for any signs of ocular lesions. None of the treated rabbits showed any known signs of eye irritation. Hence the chemical Arginine (CAS no: 74-79-3)was considered to be not irritating to the eyes of New Zealand White rabbits.

 

An eye irritation study of Glycine (CAS no: 56-40-6) was performed on 28 patients to determine its adverse effects caused by the chemical. The patients did not produce any signs of ocular lesions when the chemical was installed into the eye of each patient at a dose of 7.5%. Hence the chemical Glycine (CAS no: 56-40-6)was considered to not irritating the eyes of 28 patients.

 

Thus on the basis of available data for thetarget chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) and its structurally similar read across substancesArginine (CAS no: 74-79-3)andGlycine (CAS no: 56-40-6),it can be concluded thatchemical 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) 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 chemical2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemical 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7)is unlikely to cause skin and eye irritation. Hence 2-(dimethylamino)acetic acid hydrochloride (CAS NO: 2491-06-7) can be classified under the category “Not Classified” for skin and eye as per CLP.