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1

Determinants of skin sensitisation potential

David W. Roberts, Aynur O. Aptula

Journal:

Journal of Applied Toxicology

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

2

Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective

T.Wayne Schultz, Mark T.D. Cronin, John D. Walker, Aynur O. Aptula

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 264 KB

english, 2003

3

Mechanistic Applicability Domain Classification of a Local Lymph Node Assay Dataset for Skin Sensitization

Roberts, David W., Patlewicz, Grace, Kern, Petra S., Gerberick, Frank, Kimber, Ian, Dearman, Rebecca J., Ryan, Cindy A., Basketter, David A., Aptula, Aynur O.

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 260 KB

english, 2007

4

Structure−Toxicity Relationships for Aliphatic Chemicals Evaluated with Tetrahymena pyriformis

Schultz, T. Wayne, Cronin, Mark T. D., Netzeva, Tatiana I., Aptula, Aynur O.

Journal:

Chemical Research in Toxicology

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

5

Contact allergy to capryloyl salicylic acid: a mechanistic chemistry and structure-activity perspective

Roberts, David W., Aptula, Aynur O.

Journal:

Contact Dermatitis

Year:

2015

Language:

english

File:

PDF, 627 KB

english, 2015

6

Multivariate Discrimination between Modes of Toxic Action of Phenols

Aynur O. Aptula, Tatiana I. Netzeva, Iva V. Valkova, Mark T. D. Cronin, Terry W. Schultz, Ralph Kühne, Gerrit Schüürmann

Journal:

Molecular Informatics

Year:

2002

Language:

english

File:

PDF, 104 KB

english, 2002

7

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and ab initio Methods for Development of Toxicological QSARs.

Tatiana I. Netzeva, Aynur O. Aptula, Emilio Benfenati, Mark T. D. Cronin, Giuseppina Gini, Iglika Lessigiarska, Uko Maran, Marjan Vracko, Gerrit Schueuermann

Journal:

Year:

2005

File:

PDF, 8 KB

2005

8

Estrogenicity of alkylphenolic compounds: A 3-D structure—activity evaluation of gene activation

Patricia K. Schmieder, Aynur O. Aptula, Edwin J. Routledge, John P. Sumpter, Ovanes G. Mekenyan

Journal:

Environmental Toxicology and Chemistry

Year:

2000

Language:

english

File:

PDF, 222 KB

english, 2000

9

Chemical reactivity indices and mechanism-based read-across for non-animal based assessment of skin sensitisation potential

David W. Roberts, Aynur O. Aptula, Grace Patlewicz, Camilla Pease

Journal:

Journal of Applied Toxicology

Year:

2008

Language:

english

File:

PDF, 442 KB

english, 2008

10

Reactivity assays for non-animal based prediction of skin sensitisation potential

Nora Aptula, David W. Roberts, T. Wayne Schultz, Camilla Pease

Journal:

Year:

2007

Language:

english

File:

PDF, 62 KB

english, 2007

11

Structure-Activity Relationships for the Toxicity of Substituted Poly-hydroxylated Benzenes to Tetrahymena pyriformis: Influence of Free Radical Formation

Tatiana I. Netzeva, Aynur O. Aptula, Shaqil H. Chaudary, Judith C. Duffy, T. Wayne Schultz, Gerrit Schüürmann, Mark T. D. Cronin

Journal:

Molecular Informatics

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

12

Modeling Discrimination between Antibacterial and Non-Antibacterial Activity based on 3D Molecular Descriptors

Aynur O. Aptula, Ralph Kühne, Ralf-Uwe Ebert, Mark T. D. Cronin, Tatiana I. Netzeva, Gerrit Schüürmann

Journal:

Molecular Informatics

Year:

2003

Language:

english

File:

PDF, 844 KB

english, 2003

13

The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?

Aynur O. Aptula, Nina G. Jeliazkova, Terry W. Schultz, Mark T. D. Cronin

Journal:

Molecular Informatics

Year:

2005

Language:

english

File:

PDF, 291 KB

english, 2005

14

A Minireview of Available Skin Sensitization (Q)SARs/Expert Systems

Grace Patlewicz, Aynur O. Aptula, David W. Roberts, Eugenio Uriarte

Journal:

Molecular Informatics

Year:

2008

Language:

english

File:

PDF, 314 KB

english, 2008

15

Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010

Sarah Adler, David Basketter, Stuart Creton, Olavi Pelkonen, Jan van Benthem, Valérie Zuang, Klaus Ejner Andersen, Alexandre Angers-Loustau, Aynur Aptula, Anna Bal-Price, Emilio Benfenati, Ulrike Bern

Journal:

Archives of Toxicology

Year:

2011

Language:

english

File:

PDF, 1.59 MB

english, 2011

16

Haptens, prohaptens and prehaptens, or electrophiles and proelectrophiles

Aynur O. Aptula, David W. Roberts, Camilla K. Pease

Journal:

Contact Dermatitis

Year:

2007

Language:

english

File:

PDF, 145 KB

english, 2007

17

Read-across to rank skin sensitization potential: subcategories for the Michael acceptor domain

Terry Wayne Schultz, Kathryn Rogers, Aynur Osman Aptula

Journal:

Contact Dermatitis

Year:

2009

Language:

english

File:

PDF, 176 KB

english, 2009

18

Does the extreme skin sensitization potency of benzoquinone result from special chemistry?

David W. Roberts, Aynur O. Aptula

Journal:

Contact Dermatitis

Year:

2009

Language:

english

File:

PDF, 473 KB

english, 2009

19

TIMES-SS—A Mechanistic Evaluation of an External Validation Study Using Reaction Chemistry Principles

Roberts, David W., Patlewicz, Grace, Dimitrov, Sabcho D., Low, Lawrence K., Aptula, Aynur O., Kern, Petra S., Dimitrova, Gergana D., Comber, Mike I. H., Phillips, Richard D., Niemelä, Jay

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 229 KB

english, 2007

20

TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity

Grace Patlewicz, Sabcho D. Dimitrov, Lawrence K. Low, Petra S. Kern, Gergana D. Dimitrova, Mike I.H. Comber, Aynur O. Aptula, Richard D. Phillips, Jay Niemelä, Charlotte Madsen, Eva B. Wedebye, David

Journal:

Regulatory Toxicology and Pharmacology

Year:

2007

Language:

english

File:

PDF, 485 KB

english, 2007

21

Refinement of the Dermal Sensitisation Threshold (DST) approach using a larger dataset and incorporating mechanistic chemistry domains

R.J. Safford, A.O. Aptula, N. Gilmour

Journal:

Regulatory Toxicology and Pharmacology

Year:

2011

Language:

english

File:

PDF, 403 KB

english, 2011

22

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

Carsten Goebel, Pierre Aeby, Nadège Ade, Nathalie Alépée, Aynur Aptula, Daisuke Araki, Eric Dufour, Nicola Gilmour, Jalila Hibatallah, Detlef Keller, Petra Kern, Annette Kirst, Monique Marrec-Fairley,

Journal:

Regulatory Toxicology and Pharmacology

Year:

2012

Language:

english

File:

PDF, 627 KB

english, 2012

23

Allergic contact dermatitis caused by a skin-lightening agent, 5,5′-dipropylbiphenyl-2,2′-diol. A comment

David W. Roberts, Aynur O. Aptula

Journal:

Contact Dermatitis

Year:

2012

Language:

english

File:

PDF, 500 KB

english, 2012

24

Non-enzymatic glutathione reactivity and in vitro toxicity: A non-animal approach to skin sensitization

Aynur O. Aptula, Grace Patlewicz, David W. Roberts, T.W. Schultz

Journal:

Toxicology in Vitro

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

25

Refinement of the dermal sensitisation threshold for skin sensitisation

B. Safford, N. Gilmour, N. Aptula

Journal:

Toxicology Letters

Year:

2010

Language:

english

File:

PDF, 82 KB

english, 2010

26

Read-across for non-animal based toxicological assessments. Is there sufficient data?

Sandeep Modi, Aynur Aptula

Journal:

Toxicology Letters

Year:

2012

Language:

english

File:

PDF, 42 KB

english, 2012

27

Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis

Mark T.D Cronin, Aynur O Aptula, Judith C Duffy, Tatiana I Netzeva, Philip H Rowe, Iva V Valkova, T Wayne Schultz

Journal:

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

28

Reactivity-based toxicity modelling of five-membered heterocyclic compounds: Application to Tetrahymena pyriformis

Schultz, T.W., Sparfkin, C.L., Aptula, A.O.

Journal:

SAR and QSAR in Environmental Research

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

29

Experimental Reactivity Parameters for Toxicity Modeling: Application to the Acute Aquatic Toxicity of S N 2 Electrophiles to Tetrahymena pyriformis

Roberts, David W., Schultz, T. Wayne, Wolf, Erika M., Aptula, Aynur O.

Journal:

Chemical Research in Toxicology

Year:

2010

Language:

english

File:

PDF, 162 KB

english, 2010

30

Mechanism-based chemical reactivity kinetic data for input into novel integrated approaches to predict skin sensitisation potential

Aynur Aptula, David Roberts, Maja Aleksic, Camilla Pease

Journal:

Toxicology Letters

Year:

2007

Language:

english

File:

PDF, 69 KB

english, 2007

31

Skin disposition, chemistry and metabolism data: Towards the practical development of novel integrated approaches for skin allergy risk assessment without animals

Camilla Pease, Aynur Aptula, Ruth Pendlington, Maja Aleksic, Cameron MacKay

Journal:

Toxicology Letters

Year:

2007

Language:

english

File:

PDF, 78 KB

english, 2007

32

Verification of the Structural Alerts for Michael Acceptors

Schultz, T. Wayne, Yarbrough, Jason W., Hunter, Robert S., Aptula, Aynur O.

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 108 KB

english, 2007

33

Workshop: Use of “read-across” for chemical safety assessment under REACH

Patlewicz, Grace, Roberts, David W., Aptula, Aynur, Blackburn, Karen, Hubesch, Bruno

Journal:

Regulatory Toxicology and Pharmacology

Year:

2013

Language:

english

File:

PDF, 148 KB

english, 2013

34

Structure-Based Classification of Antibacterial Activity

Cronin, M.T.D., Aptula, A.O., Dearden, J.C., Duffy, J.C., Netzeva, T.I., Patel, H., Rowe, P.H., Schultz, T.W., Worth, A.P., Voutzoulidis, K., Schuurmann, G.

Journal:

Journal of Chemical Information and Modeling

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

35

Mechanistic Applicability Domains for Nonanimal-Based Prediction of Toxicological End Points: General Principles and Application to Reactive Toxicity

Aptula, Aynur O., Roberts, David W.

Journal:

Chemical Research in Toxicology

Year:

2006

Language:

english

File:

PDF, 169 KB

english, 2006

36

Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization

Roberts, David W., Aptula, Aynur O., Patlewicz, Grace

Journal:

Chemical Research in Toxicology

Year:

2006

Language:

english

File:

PDF, 91 KB

english, 2006

37

Identifying the Structural Requirements for Chromosomal Aberration by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals

Mekenyan, Ovanes, Todorov, Milen, Serafimova, Rossitsa, Stoeva, Stoyanka, Aptula, Aynur, Finking, Robert, Jacob, Elard

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 943 KB

english, 2007

38

Electrophilic Chemistry Related to Skin Sensitization. Reaction Mechanistic Applicability Domain Classification for a Published Data Set of 106 Chemicals Tested in the Mouse Local Lymph Node Assay

Roberts, David W., Aptula, Aynur O., Patlewicz, Grace

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 379 KB

english, 2007

39

Skin Sensitization: Reaction Mechanistic Applicability Domains for Structure−Activity Relationships

Aptula, Aynur O., Patlewicz, Grace, Roberts, David W.

Journal:

Chemical Research in Toxicology

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

40

Chemical Mechanisms for Skin Sensitization by Aromatic Compounds with Hydroxy and Amino Groups

Aptula, Aynur O., Enoch, Steven J., Roberts, David W.

Journal:

Chemical Research in Toxicology

Year:

2009

Language:

english

File:

PDF, 353 KB

english, 2009

41

Chemistry−Toxicity Relationships for the Effects of Di- and Trihydroxybenzenes to Tetrahymena pyriformis

Aptula, Aynur O., Roberts, David W., Cronin, Mark T. D., Schultz, T. Wayne

Journal:

Chemical Research in Toxicology

Year:

2005

Language:

english

File:

PDF, 202 KB

english, 2005

42

An evaluation of selected global (Q)SARs/expert systems for the prediction of skin sensitisation potential

Patlewicz, G., Aptula, A. O., Uriarte, E., Roberts, D. W., Kern, P. S., Gerberick, G. F., Kimber, I., Dearman, R. J., Ryan, C. A., Basketter, D. A.

Journal:

SAR and QSAR in Environmental Research

Year:

2007

Language:

english

File:

PDF, 245 KB

english, 2007

43

Global (Q)SARs for skin sensitisation–assessment against OECD principles‖

Roberts, D. W., Aptula, A. O., Cronin, M. T. D., Hulzebos, E., Patlewicz, G.

Journal:

SAR and QSAR in Environmental Research

Year:

2007

Language:

english

File:

PDF, 706 KB

english, 2007

44

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

Netzeva, Tatiana I., Aptula, Aynur O., Benfenati, Emilio, Cronin, Mark T. D., Gini, Giuseppina, Lessigiarska, Iglika, Maran, Uko, Vračko, Marjan, Schüürmann, Gerrit

Journal:

Journal of Chemical Information and Modeling

Year:

2005

Language:

english

File:

PDF, 207 KB

english, 2005

45

Electrophilic Reactivity and Skin Sensitization Potency of S N Ar Electrophiles

Roberts, D. W., Aptula, A. O.

Journal:

Chemical Research in Toxicology

Year:

2014

Language:

english

File:

PDF, 326 KB

english, 2014

46

Identification of the Structural Requirements for Mutagencitiy, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model

Serafimova, R., Todorov, M., Pavlov, T., Kotov, S., Jacob, E., Aptula, A., Mekenyan, O.

Journal:

Chemical Research in Toxicology

Year:

2007

Language:

english

File:

PDF, 439 KB

english, 2007

47

Correction to Identification of the Structural Requirements for Mutagencity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model

Serafimova, R., Todorov, M., Pavlov, T., Kotov, S., Jacob, E., Aptula, A., Mekenyan, O.

Journal:

Chemical Research in Toxicology

Year:

2007

File:

PDF, 20 KB

2007

48

Stepwise Discrimination between Four Modes of Toxic Action of Phenols in the Tetrahymena pyriformis Assay

Schüürmann, Gerrit, Aptula, Aynur O., Kühne, Ralph, Ebert, Ralf-Uwe

Journal:

Chemical Research in Toxicology

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

49

Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis

Netzeva, T.I., Schultz, T.W., Aptula, A.O., Cronin, M.T.D.

Journal:

SAR and QSAR in Environmental Research

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

50

Chemistry-Based Risk Assessment for Skin Sensitization: Quantitative Mechanistic Modeling for the S N Ar Domain

Roberts, D. W., Aptula, A. O., Patlewicz, G. Y.

Journal:

Chemical Research in Toxicology

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

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