An expert system rulebase for identifying contact allergens

Barratt, Martin D.; Basketter, David A.; Chamberlain, M.; Admans, Gary; Langowski, J. J.

doi:10.1016/0887-2333(94)90244-5

Cited by 117 publications

(61 citation statements)

References 14 publications

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“…Here, structure-activity relationship models are directed towards a fuller understanding of the relationship between chemical structure and physicochemical properties and skin-sensitizing activity, in order ideally to derive quantitative structure-activity relationships (QSAR), linked perhaps to the development of expert, rule-based systems. In this context, parameters that appear to be of particular importance are protein reactivity and lipophilicity associated with the capacity to penetrate into the viable epidermis [51]. The correlation of the protein reactivity of chemicals with their skin SENSITIZATION potential is well established [52], so that it is now accepted that if a chemical is capable of reacting with a protein either directly or after appropriate (bio)chemical transformation, it has the potential to be a contact ALLERGEN, assuming of course that it can accumulate in the appropriate epidermal compartment.…”

Section: Structure-activity Relationshipsmentioning

confidence: 98%

Immunotoxicology

Vos

Laan

Loveren

et al. 2005

Principles of Immunopharmacology

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Section: Structure-activity Relationshipsmentioning

confidence: 98%

Immunotoxicology

Vos

Laan

Loveren

et al. 2005

Principles of Immunopharmacology

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“…These rules describe the substructures of chemical molecules potentially responsible for adverse health effects [Ridings et al 1996]. As part of the DEREK™ expert system architecture, a rule base for APPENDIX C • Identifying skin corrosives and sensitizers using physicochemical properties and structure activity relationship-based analysis identifying potential contact allergens was derived using results of the guinea pig maximization test conducted for 294 substances classified as strong or moderate sensitizers [Barratt et al 1994]. The rule base initially consisted of 40 structural rules and has been continuously updated since its inception.…”

Section: C2 Using Structural Alerts Implemented In the Derek™ Expertmentioning

confidence: 99%

Current intelligence bulletin 61: a strategy for assigning new NIOSH skin notations (revised).

2017

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or visit the NIOSH Web site at www.cdc.gov/niosh.For a monthly update on news at NIOSH, subscribe to NIOSH eNews by visiting www.cdc.gov/niosh/eNews. DHHS (NIOSH) Publication No. 2009-147 August 2017Appendix E, section E.2, was revised to clarify the data evaluation process. This revision did not change the data evaluation process.iii ForewordThe National Institute for Occupational Safety and Health (NIOSH) has estimated that workplace skin diseases account for 15%-20% of all reported occupational diseases in the United States, with estimated total annual costs (including lost workdays and lost productivity) up to $1 billion. Skin exposures to chemicals can cause a wide array of injuries and illness including contact dermatitis, immunemediated responses, and irreversible damage to the skin. Despite the relatively high incidence of contact dermatitis and other workplace skin diseases, the impact and risk of skin contact with chemicals and other hazardous agents are not well known, hampering the recognition and prevention of these disorders. Additionally, skin contact represents a significant route of exposure for chemicals that have the potential to be percutaneously absorbed and subsequently cause systemic effects including, but not limited to, acute toxicity, cancers, neurotoxicity, and effects on the reproductive system. NIOSH has long recognized the hazards of skin contact with chemicals in the workplace and the importance of quality research and policies to prevent such exposures. In 1999, NIOSH launched an Interdisciplinary Cross-Sectional Research Program as part of the National Occupational Research Agenda (NORA). This Dermal Exposure Research Program (DERP) was established to promote the identification and control of skin exposures to hazardous agents and conditions in the workplace. The focus of DERP was to expand the current knowledge base through laboratory and field research and to apply scientific decision-making processes for policy development. NIOSH has entered the second decade of NORA and, through its Immunological and Dermal Cross-Sector Program, continues to investigate methods for protecting workers from hazardous skin exposures and for reducing the prevalence of occupational skin diseases.NIOSH skin notations are hazard warnings used worldwide to alert workers and employers to the health risks of skin exposures to chemicals in the workplace. This Current Intelligence Bulletin (CIB) provides the rationale for assigning new NIOSH skin notations. The new system reflects the current state of scientific knowledge and involves critical evaluation of scientific data so that scientists can assign multiple skin notations that distinguish between the systemic, direct, and sensitizing effects of skin exposures to chemicals. This new strategy is a form of hazard identification that advances our understanding of the hazards posed by skin exposures to chemicals. Such improved understanding will enable us to implement better risk management practices and controls for the prevention of workplace skin disea...

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“…In the first instance, a substance of defined chemical structure to be investigated is entered into the DEREK (deduction of risk from existing knowledge) expert system (28,29) to determine if it contains a structural alert a fragment of chemical structure that could lead to the reactivity component of skin sensitization (30). If no structural alert is identified, the chemical is not likely to be a significant skin sensitizer; however, this should be confirmed using a standard animal assay-the mouse local lymph node assay (LLNA) (31) is considered most appropriate.…”

Section: Integrated Approachesmentioning

confidence: 99%

Integration of QSAR and In Vitro Toxicology

BARRATT¹,

CHAMBERLAIN²

1996

In Vitro Methods in Pharmaceutical Research

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The principles of quantitative structure-activity relationships (QSAR) are based on the premise that the properties of a chemical are implicit in its molecular structure. Therefore, if a mechanistic .hypothesis can be proposed linking a group of related chemicals with a particular toxic end point, the hypo.hesis can be used to define relevant parameters to establish a QSAR. Ways in which OSAR and in vitro toxicology can complement each other in development of alternatives to live animal experiments are described and illustrated by examples from acute toxicological end points. Integration of QSAR and in vitro methods is examined in the context of assessing mechanistic competence and improving the design of in vitro assays and the development of prediction models. The nature of biological variability is explored together with its implications for the selection of sets of chemicals for test development, optimization, and validation. Methods are described to support the use of data from in vivo tests that do not meet today's stringent requirements of acceptability. Integration of QSAR and in vitro methods into strategic approaches for the replacement, reduction, and refinement of the use of animals is described with examples.-Environ Health Perspect 106(Suppl 2): 459-465 (1998). http://ehpnetl.niehs.nih.gov/ docs/1998/Suppl-2/459-465barrattlabstract.html

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An expert system rulebase for identifying contact allergens

Cited by 117 publications

References 14 publications

Immunotoxicology

Immunotoxicology

Current intelligence bulletin 61: a strategy for assigning new NIOSH skin notations (revised).

Integration of QSAR and In Vitro Toxicology

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