A systematic evaluation of analogs and automated read-across prediction of estrogenicity: A case study using hindered phenols.

ABSTRACT: Read-across is an important data gap filling technique used within category and analog approaches for regulatory hazard identification and risk assessment. Although much technical guidance is available that describes how to develop category/analog approaches, practical principles to evaluate and substantiate analog validity (suitability) are still lacking. This case study uses hindered phenols as an example chemical class to determine: (1) the capability of three structure fingerprint/descriptor methods (PubChem, ToxPrints and MoSS MCSS) to identify analogs for read-across to predict Estrogen Receptor (ER) binding activity and, (2) the utility of data confidence measures, physicochemical properties, and chemical R-group properties as filters to improve ER binding predictions. The training

SUBMITTER: Pradeep P 

PROVIDER: S-EPMC6060417 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature