Judson_Mansouri_Automated_Chemical_Curation_QSAREnvRes_Data
type: Dataset
description: Here we describe the development of an automated KNIME workflow to curate and correct errors in the structure and identity of chemicals using the publically available PHYSPROP physico-chemical properties and environmental fate datasets. The workflow first assembles structure-identity pairs using up to four provided chemical identifiers, including chemical name, CASRNs, SMILES, and MolBlock. Problems detected included errors and mismatches in chemical structure formats, identifiers, and various structure validation issues, including hypervalency and stereochemistry descriptions. Subsequently, a machine learning procedure was applied to evaluate the impact of this curation process. The performance of QSAR models built on only the highest quality subset of the original dataset was compared to the larger curated and corrected data set. The latter showed statistically improved predictive performance. The final workflow was used to curate the full list of PHYSPROP datasets, and is being made publically available for further usage and integration by the scientific community. This dataset is associated with the following publication: Mansouri, K., C. Grulke, A. Richard, R. Judson, and A. Williams. (SAR AND QSAR IN ENVIRONMENTAL RESEARCH) An automated curation procedure for addressing chemical errors and inconsistencies in public datasets used in QSAR modeling. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, USA, 27(11): 911-937, (2016).
issued: 2025-11-22T07:28:21.680557
modified: 2017-04-13
contact point: Organization
  fn: Richard Judson
keyword: actor
keyword: amerigeo
keyword: amerigeoss
keyword: ckan
keyword: data-curation
keyword: dsstox
keyword: geo
keyword: geoss
keyword: national
keyword: north-america
keyword: open-data
keyword: physicochemical-properties
keyword: qsar-modeling
keyword: united-states

https://data.amerigeoss.org/dataset/65a50fc2-48c6-4c73-9508-5ae733731986/resource/3596eb74-56aa-4bc9-b101-e89737f057c0
type: Distribution
issued: 2021-05-02T09:01:43.066030
modified: 2025-11-22T07:28:21.672160
title: https://gaftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/PHYSPROP_Analysis/
access URL: https://gaftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/PHYSPROP_Analysis/

US Migrating
type: Agent