QuantumTox project WP5 (Development and use of QSAR models to compare results with QM) Metadata

This repository contains supplementary information for WP5 “Development and Use of QSAR Models to Compare Results with QM” within the Quantum-Tox project. Further details are available from Mark Cronin, Liverpool John Moores University, email: [e-mail] A brief description of the metadata are provided below. Task 5.1: Identification, curation, and evaluation of data for adverse effects D 5.1 Steatosis. (A) Details of the 1390 substances compiled, including chemical names, identifiers, and binary activity judgements for steatosis potential drawn from six published datasets and (B) names, identifiers, relevant species/experimental model and steatosis activity labels for the curated set of 264 chemicals. D 5.1 Fibrosis. (A) Details of substances collected for hepatic fibrosis, including chemical names, identifiers, hepatotoxicity scores, and literature/regulatory sources and (B) names, identifiers and fibrosis judgements for the curated set of 12 chemicals. D 5.1 FDA Adverse Event Reporting System (FAERS). Disproportionality statistics for the following adverse events: (i) 1011 compounds for hepatic fibrosis, (ii) 2275 compounds for hepatic Steatosis, (iii) 448 compounds for non-alcoholic fatty liver disease, (iv) 845 compounds for non-alcoholic steatohepatitis, (v) 1589 compounds for skin irritation, (vi) 1952 compounds for skin reaction, (vii) 1779 compounds for allergic dermatitis, (viii) 2148 compounds for contact dermatitis D 5.1 Skin sensitisation. (A) Details relating to 412 substances for which skin sensitisation data are present. Included are chemical names and identifiers, alongide associated assay outcomes and/or judgments. (B) As (A), but for 96 excluded substances. D 5.1 DILI negatives. A dataset of 456 drugs with no known associations with liver injury (No DILI concern) were retrieved from the FDA's DILIRank 2.0 database. After curation, a final set of 301 drugs were obtained and labelled as "DILI-Negatives". D 5.1 Data sources. Brief descriptions and links to sources from which these data were retrieved. Task 5.2 Identification of MIEs, NAM data and molecules for analysis D 5.2 Steatosis. Names, identifiers, judgements, and associated in vitro and in vivo data for the 20 recommended test chemicals for steatosis activity D 5.2 Fibrosis. (A) Overview of further AOP-Wiki entries focused upon the emergence of hepatic fibrosis. (B) Details relating to sixteen substances associated with effect. Included are chemical names and identifiers. (C) In silico screening outcomes derived from (B).