Comput. Biol. Med. - Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study.

Tópicos

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Resumo

The eye irritation potential of chemicals has largely been evaluated using the Draize rabbit-eye test for a very long time. The Draize eye-irritation data on 38 compounds established by the European Center for Ecotoxicology and Toxicology of Chemicals (ECETOC) has been used in the present quantitative structure-activity relationship (QSAR) analysis in order to predict molar-adjusted eye scores (MES) and determine possible structural requisites and attributes that are primarily responsible for the eye irritation caused by the studied solutes. The developed model was rigorously validated internally as well as externally by applying principles of the Organization for Economic Cooperation and Development (OECD). The test for applicability domain was also carried out in order to check the reliability of the predictions. Important fragments contributing to higher MES values of the solutes were identified through critical analysis and interpretation of the developed model. Considering all the identified structural attributes, one can choose or design safe solutes with low eye irritant properties. The presented approach suggests a model for use in the context of virtual screening of relevant solute libraries. The developed QSAR model can be used to predict existing as well as future chemicals falling within the applicability domain of the model in order to reduce the use of animals.

Resumo Limpo

eye irrit potenti chemic larg evalu use draiz rabbitey test long time draiz eyeirrit data compound establish european center ecotoxicolog toxicolog chemic ecetoc use present quantit structureact relationship qsar analysi order predict molaradjust eye score mes determin possibl structur requisit attribut primarili respons eye irrit caus studi solut develop model rigor valid intern well extern appli principl organ econom cooper develop oecd test applic domain also carri order check reliabl predict import fragment contribut higher mes valu solut identifi critic analysi interpret develop model consid identifi structur attribut one can choos design safe solut low eye irrit properti present approach suggest model use context virtual screen relev solut librari develop qsar model can use predict exist well futur chemic fall within applic domain model order reduc use anim

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