Glycine hydrochloride

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vitro

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 adequate and reliable documentation / justification

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Data source

Reference

Reference 1

Reference Type:

other: Derek prediction

Title:

Unnamed

Year:

2017

Report date:

2017

Reference 2

Reference Type:

publication

Title:

Computer prediction of possible toxic action from chemical structure; The DEREK system

Author:

Sanderson DM & Earnshaw CG

Year:

1991

Bibliographic source:

Human and Experimental Toxicology 10, 261-273

Reference 3

Reference Type:

publication

Title:

Using argumentation for absolute reasoning about the potential toxicity of chemicals

Author:

Judson PN, Marchant CA & Vessey JD

Year:

2003

Bibliographic source:

Journal of Chemical Information and Computer Sciences 43, 1364-1370

Reference 4

Reference Type:

publication

Title:

In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic

Author:

Marchant CA, Briggs KA & Long A

Year:

2003

Bibliographic source:

Toxicology Mechanisms and Methods 18, 177–187

Reference 5

Reference Type:

publication

Title:

Assessing confidence in predictions made by knowledge-based systems

Author:

Judson PN, Stalford SA & Vessey J

Year:

2013

Bibliographic source:

Toxicology Research 2, 70-79

Reference 6

Reference Type:

publication

Title:

Structure-activity relationships for skin sensitization: recent improvements to Derek for Windows

Author:

Langton K, Patlewicz GY, Long A, Marchant CA, Basketter DA

Year:

2006

Bibliographic source:

Contact Dermatitis 55, 342-347

Reference 7

Reference Type:

publication

Title:

Predicting skin permeability

Author:

Potts RO and Guy RH

Year:

1992

Bibliographic source:

Pharmaceutical Research 9, 663-669

Reference 8

Reference Type:

publication

Title:

Multivariate QSAR analysis of a skin sensitization database

Author:

Cronin MT & Basketter DA

Year:

1994

Bibliographic source:

SAR and QSAR in Environmental Research 2, 159-179

Reference 9

Reference Type:

publication

Title:

Compilation of historical local lymph node data for evaluation of skin sensitization alternative methods

Author:

Gerberick GF, Ryan CA, Kern PS, Schlatter H, Dearman RJ, Kimber I & Patlewicz GY, Basketter DA

Year:

2005

Bibliographic source:

Dermatitis 16, 157-202

Reference 10

Reference Type:

publication

Title:

Local lymph node data for the evaluation of skin sensitization alternatives: a second compilation

Author:

Kern PS, Gerberick GF, Ryan CA, Kimber I, Aptula A & Basketter DA

Year:

2010

Bibliographic source:

Dermatitis 21, 8-32

Reference 11

Reference Type:

publication

Title:

Guiding principles for the implementation of non-animal safety assessment approaches for cosmetics: Skin sensitisation

Author:

Goebel C, Aeby P, Ade N, Alépée N, Aptula A, Araki D, Dufour E, Gilmour N, Hibatallah J, Keller D, Kern P, Kirst A, Marrec-Fairley M, Maxwell G, Rowland J, Safford B, Schellauf F, Schepky A, Seaman C, Teichert T, Tessier N, Teissier S, Weltzien HU, Winkler P & Scheel J

Year:

2012

Bibliographic source:

Regulatory Toxicology and Pharmacology 63, 40-52

Reference 12

Reference Type:

publication

Title:

The OSIRIS Weight of Evidence approach: ITS for skin sensitisation

Author:

orije E, Aldenberg T, Buist H, Kroese D & Schüürmann G

Year:

2013

Bibliographic source:

Regulatory Toxicology and Pharmacology 67, 146-156

Reference 13

Reference Type:

publication

Title:

Data integration of non-animal tests for the development of a test battery to predict the skin sensitizing potential and potency of chemicals

Author:

Nukada Y1, Miyazawa M, Kazutoshi S, Sakaguchi H & Nishiyama N

Year:

2013

Bibliographic source:

Toxicology in Vitro 27, 609-618

Reference 14

Reference Type:

publication

Title:

Use of in silico systems and expert knowledge for structure-based assessment of potentially mutagenic impurities

Author:

Sutter A, Amberg A, Boyer S, Brigo A, Contrera JF, Custer LL, Dobo KL, Gervais V, Glowienke S, van Gompel J, Greene N, Muster W, Nicolette J, Reddy MV, Thybaud V, Vock E, White AT & Müller L

Year:

2013

Bibliographic source:

Regulatory Toxicology and Pharmacology 67, 39-52

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

Estimates the skin sensitising properties of chemicals using structural alert relationships.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Glycine hydrochloride

EC Number:

227-841-8

EC Name:

Glycine hydrochloride

Cas Number:

6000-43-7

Molecular formula:

C2H5NO2.ClH

IUPAC Name:

2-aminoacetic acid

Test material form:

solid

Specific details on test material used for the study:

SMILES: Cl.NCC(=O)O

Results and discussion

In vitro / in chemico

Results

Key result

Parameter:

other: alerts

Value:

0

Remarks on result:

no indication of skin sensitisation

Remarks:

QSAR predicted value. The substance is within the applicability domain of the model.

Applicant's summary and conclusion

Interpretation of results:

other: Derek result: no alerts matched.

Conclusions:

Using Derek Nexus v5.0, no skin sensitising properties of the test item were estimated. The substance is within the applicability domain of the model. Thus the estimation can be regarded as accurate.

Executive summary:

The skin sensitising properties were estimated using Derek Nexus v5.0. No skin sensitising properties were estimated based on the described QSAR method (Derek, 2017).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.