Chemical Category Formation and Read-Across for the Prediction of Toxicity

The aim of this chapter is to outline the principles of chemical category formation and the use of read-across methods to fill data gaps to aid regulatory toxicological decision making. The chapter outlines the Organisation for Economic Co-operation and Development (OECD) principles for the design of a chemical category. This section aims to give a flavour of the steps that need to be considered when forming a chemical category. This is followed by a description of the advantages that considering chemicals within categories bring in risk assessment. The importance of how to define chemical similarity and several commonly used methods is discussed. Finally a brief review of the limited literature available showing actual examples of read-across methods is presented

[1]  Grace Patlewicz,et al.  Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the schiff base applicability domain for skin sensitization. , 2006, Chemical research in toxicology.

[2]  Ian Kimber,et al.  Compilation of Historical Local Lymph Node Data for Evaluation of Skin Sensitization Alternative Methods , 2005, Dermatitis : contact, atopic, occupational, drug.

[3]  C. Russom,et al.  Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow (Pimephales promelas) , 1997 .

[4]  G Patlewicz,et al.  Toxmatch–a new software tool to aid in the development and evaluation of chemically similar groups , 2008, SAR and QSAR in environmental research.

[5]  Grace Patlewicz,et al.  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. , 2007, Chemical research in toxicology.

[6]  Martin D Barratt,et al.  QSAR, Read-across and REACH , 2003, Alternatives to laboratory animals : ATLA.

[7]  Judith C. Madden,et al.  Formation of Structural Categories to Allow for Read‐Across for Teratogenicity , 2009 .

[8]  David W Roberts,et al.  Mechanistic applicability domains for nonanimal-based prediction of toxicological end points: general principles and application to reactive toxicity. , 2006, Chemical research in toxicology.

[9]  T W Schultz,et al.  Using chemical categories to fill data gaps in hazard assessment , 2009, SAR and QSAR in environmental research.

[10]  David W. Roberts,et al.  Reactivity assays for non-animal based prediction of skin sensitisation potential , 2007 .

[11]  S. Enoch,et al.  Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach , 2008, SAR and QSAR in environmental research.

[12]  G. Patlewicz,et al.  Further evaluation of quantitative structure–activity relationship models for the prediction of the skin sensitization potency of selected fragrance allergens , 2004, Contact dermatitis.

[13]  Judith C Madden,et al.  Formation of categories from structure-activity relationships to allow read-across for risk assessment: toxicity of alpha,beta-unsaturated carbonyl compounds. , 2008, Chemical research in toxicology.

[14]  T. Schultz,et al.  Verification of the structural alerts for Michael acceptors. , 2007, Chemical research in toxicology.

[15]  Worth Andrew,et al.  A Compendium of Case Studies that Helped to Shape the REACH Guidance on Chemical Categories and Read Across , 2007 .

[16]  Grace Patlewicz,et al.  Skin sensitization: reaction mechanistic applicability domains for structure-activity relationships. , 2005, Chemical research in toxicology.

[17]  G. Patlewicz,et al.  Structure–activity relationships for selected fragrance allergens , 2002, Contact dermatitis.

[18]  J Jaworska,et al.  How can structural similarity analysis help in category formation? , 2007, SAR and QSAR in environmental research.

[19]  S. Enoch,et al.  Quantitative and mechanistic read across for predicting the skin sensitization potential of alkenes acting via Michael addition. , 2008, Chemical research in toxicology.

[20]  A. Worth,et al.  The prospects for using (Q)SARs in a changing political environment--high expectations and a key role for the european commission's joint research centre , 2004, SAR and QSAR in environmental research.

[21]  A H Piersma,et al.  A Category Approach for Reproductive Effects of Phthalates , 2006, Critical reviews in toxicology.

[22]  Gerrit Schüürmann,et al.  Quantitative structure-activity relationships in environmental sciences, VII , 1997 .

[23]  T Wayne Schultz,et al.  Regression comparisons of Tetrahymena pyriformis and Poecilia reticulata toxicity. , 2002, Chemosphere.

[24]  A. Leach.  Molecular Modelling: Principles and Applications , 1996 .