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CORAL: model for no observed adverse effect level (NOAEL)

Content Provider	Springer Nature Link
Author	Toropov, Andrey A. Toropova, Alla P. Pizzo, Fabiola Lombardo, Anna Gadaleta, Domenico Benfenati, Emilio
Copyright Year	2015
Abstract	The in vivo repeated dose toxicity (RDT) test is intended to provide information on the possible risk caused by repeated exposure to a substance over a limited period of time. The measure of the RDT is the no observed adverse effect level (NOAEL) that is the dose at which no effects are observed, i.e., this endpoint indicates the safety level for a substance. The need to replace in vivo tests, as required by some European Regulations (registration, evaluation authorization and restriction of chemicals) is leading to the searching for reliable alternative methods such as quantitative structure–activity relationships (QSAR). Considering the complexity of the RDT endpoint, for which data quality is limited and depends anyway on the study design, the development of QSAR for this endpoint is an attractive task. Starting from a dataset of 140 organic compounds with NOAEL values related to oral short term toxicity in rats, we developed a QSAR model based on optimal descriptors calculated with simplified molecular input-line entry systems and the graph of atomic orbitals by the Monte Carlo method, using CORAL software. Three different splits into the training, calibration, and validation sets are studied. The mechanistic interpretation of these models in terms of molecular fragment with positive or negative contributions to the endpoint is discussed. The probabilistic definition for the domain of applicability is suggested.
Starting Page	563
Ending Page	575
Page Count	13
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	19
Issue Number	3
e-ISSN	1573501X
Language	English
Publisher	Springer International Publishing
Publisher Date	2015-04-08
Publisher Place	Cham
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	QSAR Monte Carlo method Ecology Repeated dose toxicity NOAEL CORAL software Biochemistry Organic Chemistry Polymer Sciences Pharmacy
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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CORAL: model for no observed adverse effect level (NOAEL)

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