About this Dataset

A Machine Learning Model To Estimate Toxicokinetic Half-Lives Of Per- And Polyfluoro-Alkyl Substances (PFAS) In Multiple Species

Data and code for "Dawson, D.E.; Lau, C.; Pradeep, P.; Sayre, R.R.; Judson, R.S.; Tornero-Velez, R.; Wambaugh, J.F. A Machine Learning Model to Estimate Toxicokinetic Half-Lives of Per- and Polyfluoro-Alkyl Substances (PFAS) in Multiple Species. Toxics 2023, 11, 98. https://doi.org/10.3390/toxics11020098"

Includes a link to R-markdown file allowing the application of the model to novel chemicals.

This dataset is associated with the following publication:
Dawson, D., C. Lau, P. Pradeep, R. Sayre, R. Judson, R. Tornero-Velez, and J. Wambaugh. A Machine Learning Model to Estimate Toxicokinetic Half-Lives of Per- and Polyfluoro-Alkyl Substances (PFAS) in Multiple Species. Toxics. MDPI, Basel, SWITZERLAND, 11(2): 98, (2023).
Organization: U.S. Environmental Protection Agency
Last updated: 2023-04-30T22:30:33.329273
Tags: half-life, machine-learning-model, pfas, toxicokinetics

Tables

S2 Dawson Et Al. ML PFAS HL 101322

@usgov.epa_gov_a_machine_learning_model_to_estimate_toxicokin_250702c2.s2_dawson_et_al_ml_pfas_hl_101322

3.56 MB
356562 rows
30 columns


CREATE TABLE s2_dawson_et_al_ml_pfas_hl_101322 (
  "unnamed_0" BIGINT,
  "casrn" VARCHAR,
  "dtxsid" VARCHAR,
  "ad_logp" BIGINT,
  "ad_vp" BIGINT,
  "ad_ws" BIGINT,
  "ad_koa" BIGINT,
  "species" VARCHAR,
  "sex" VARCHAR,
  "type" VARCHAR,
  "dosingadj" VARCHAR,
  "average_mass" DOUBLE,
  "logp_pred" DOUBLE,
  "logvp_pred" DOUBLE,
  "logws_pred" DOUBLE,
  "logkoa_pred" DOUBLE,
  "tspc_107_92_6" DOUBLE,
  "tspc_142_62_1" DOUBLE,
  "tspc_111_16_0" DOUBLE,
  "glomtotsa_kw_ratio" DOUBLE,
  "proxtubdiam" DOUBLE,
  "glomtotsa_proxtubtotvol_ratio" DOUBLE,
  "coc_aliphatic" DOUBLE,
  "ka_perm_seralb_han" DOUBLE,
  "classpredfull" BIGINT,
  "cltot_lpkgbwpday" DOUBLE,
  "css_mgpl" DOUBLE,
  "classmodsi90" DOUBLE,
  "classmoddomain" BIGINT,
  "amad" BIGINT
);

S3 Dawsonetal PFAS HL 101122

@usgov.epa_gov_a_machine_learning_model_to_estimate_toxicokin_250702c2.s3_dawsonetal_pfas_hl_101122

3.35 MB
356562 rows
32 columns


CREATE TABLE s3_dawsonetal_pfas_hl_101122 (
  "unnamed_0" BIGINT,
  "casrn" VARCHAR,
  "dtxsid" VARCHAR,
  "ad_logp" BIGINT,
  "ad_vp" BIGINT,
  "ad_ws" BIGINT,
  "ad_koa" BIGINT,
  "species" VARCHAR,
  "sex" VARCHAR,
  "type" VARCHAR,
  "dosingadj" VARCHAR,
  "average_mass" DOUBLE,
  "logp_pred" DOUBLE,
  "logvp_pred" DOUBLE,
  "logws_pred" DOUBLE,
  "logkoa_pred" DOUBLE,
  "tspc_107_92_6" DOUBLE,
  "tspc_142_62_1" DOUBLE,
  "tspc_111_16_0" DOUBLE,
  "glomtotsa_kw_ratio" DOUBLE,
  "proxtubdiam" DOUBLE,
  "glomtotsa_proxtubtotvol_ratio" DOUBLE,
  "coc_aliphatic" DOUBLE,
  "ka_perm_seralb_han" DOUBLE,
  "classpredfull" BIGINT,
  "halflife_h" DOUBLE,
  "kelim_h" DOUBLE,
  "cltot_lpkgbwpday" DOUBLE,
  "css_mgpl" DOUBLE,
  "classmodsi90" DOUBLE,
  "classmoddomain" BIGINT,
  "amad" BIGINT
);