L-Glutamic acid, N-coco acyl derivs., monosodium salts

Endpoint summary

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records

Reference

Endpoint:

skin sensitisation: in vivo (non-LLNA)

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:

Data is predicted by QSAR toolbox version 3.1

GLP compliance:

no

Type of study:

guinea pig maximisation test

Species:

guinea pig

Strain:

not specified

Sex:

not specified

Route:

other: no data

Vehicle:

no data

Route:

other: no data

Vehicle:

no data

Reading:

1st reading

Group:

test chemical

No. with + reactions:

0

Clinical observations:

non sensitising

Remarks on result:

other: Reading: 1st reading. Group: test group. No with. + reactions: 0.0. Clinical observations: non sensitising.

The prediction was based on dataset comprised from the following descriptors: "S M W N"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" and ("b" and ( not "c") )  )  and ("d" and ( not "e") )  )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(O)C(CCC(=O)O{-}.[Na]{+})NCCCCCCCCCCCC
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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 >> Azalactones OR Acylation >> Direct acylation involving a leaving group >> N-acylamides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis >> Dithioesters 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 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 >> a,b-unsaturated carbonyl compounds OR Michael addition >> a,b-unsaturated carbonyl compounds >> a,b-unsatuarted aldehydes OR Michael addition >> a,b-unsaturated carbonyl compounds >> Lactones_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 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 >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Activated alkyl esters OR SN2 >> Nucleophilic substitution on benzylic carbon atom OR SN2 >> Nucleophilic substitution on benzylic carbon atom >> Benzylic esters OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes by Protein binding by OASIS v1.1

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "e"

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 >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl acetates and related chemicals by Protein binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.71

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.564

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

According to the quantitative structure activity relationship model prediction, l-Glutamic acid, N-coco acyl derivs., monosodium salts was predicted as not sensitizing to Guinea Pig skin.

Executive summary:

According to the quantitative structure activity relationship model prediction, l-Glutamic acid, N-coco acyl derivs., monosodium salts was predicted as not sensitizing to Guinea Pig skin. The study report as well indicates non sensitizing effect and so considering the weight of evidences of the study report and estimation it can be concluded that the substance is non sensitizing to skin.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not sensitising)

Additional information:

According to the quantitative structure activity relationship model prediction, l-Glutamic acid, N-coco acyl derivs., monosodium salts was predicted as not sensitizing to Guinea Pig skin. The study report as well indicates non sensitizing effect and so considering the weight of evidences of the study report and estimation it can be concluded that the substance is non sensitizing to skin.

Migrated from Short description of key information:

non sensitizing to skin.

Justification for selection of skin sensitisation endpoint:

According to the quantitative structure activity relationship model prediction, l-Glutamic acid, N-coco acyl derivs., monosodium salts was predicted as not sensitizing to Guinea Pig skin. The study report as well indicates non sensitizing effect and so considering the weight of evidences of the study report and estimation it can be concluded that the substance is non sensitizing to skin.

Justification for classification or non-classification

The study report as well indicates non sensitizing effect and so considering the weight of evidences of the study report and estimation it can be concluded that the substance is non sensitizing to skin.