QSPR models for bioconcentration factor (BCF): Are they able to predict data of industrial interest?
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https://zenodo.org/record/3228386
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资源简介：
This dataset is described and studied in the article
"QSPR models for bioconcentration factor (BCF): Are they able to predict data of industrial interest?"
published in SAR and QSAR Environmental Research (Taylor&Francis).
Files description:
SI_BCFtrainset.xlsx: a collection of 1129 chemical structures and CAS identifiers with their logBCF values extracted from various literature sources.
SI_BCFtestset.xlsx: a collection of 204 chemical structures for which the logBCF is considered of lower reliability and used as an external test set.
SI_FullDataset_rawdata.csv: the raw data composed of 15372 entries with the following columns: CASRN, Tissue, Duration [d], Test organism, Exposure type, Steady state, RESPONSE, RESPONSE UNIT, Media type, TakenFrom, TITLE, AUTHOR, YEAR, SOURCE, SMILES
SI_ExcludedOutliers34.csv: 34 chemical structures that have been identified as suspicious during analysis.
创建时间：
2020-01-24
