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DOI10.18637/jss.v079.104
httk: R Package for High-Throughput Toxicokinetics
Pearce, Robert G.1; Setzer, R. Woodrow1; Strope, Cory L.1; Sipes, Nisha S.2; Wambaugh, John F.1
发表日期2017-07-01
ISSN1548-7660
卷号79期号:4
英文摘要

Thousands of chemicals have been profiled by high-throughput screening programs such as ToxCast and Tox21; these chemicals are tested in part because most of them have limited or no data on hazard, exposure, or toxicokinetics. Toxicokinetic models aid in predicting tissue concentrations resulting from chemical exposure, and a " reverse dosimetry" approach can be used to predict exposure doses sufficient to cause tissue concentrations that have been identified as bioactive by high-throughput screening. We have created four toxicokinetic models within the R software package httk. These models are designed to be parameterized using high-throughput in vitro data (plasma protein binding and hepatic clearance), as well as structure-derived physicochemical properties and species-specific physiological data. The package contains tools for Monte Carlo sampling and reverse dosimetry along with functions for the analysis of concentration vs. time simulations. The package can currently use human in vitro data to make predictions for 553 chemicals in humans, rats, mice, dogs, and rabbits, including 94 pharmaceuticals and 415 ToxCast chemicals. For 67 of these chemicals, the package includes rat-specific in vitro data. This package is structured to be augmented with additional chemical data as they become available. Package httk enables the inclusion of toxicokinetics in the statistical analysis of chemicals undergoing high-throughput screening.


英文关键词high-throughput;ToxCast;httk;toxicokinetics;pharmacokinetics
语种英语
WOS记录号WOS:000407157000001
来源期刊JOURNAL OF STATISTICAL SOFTWARE
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/58797
作者单位1.US EPA, 109 TW Alexander Dr,Mail Code D143-02, Res Triangle Pk, NC 27711 USA;
2.NIEHS, Div Natl Toxicol Program, 111 TW Alexander Dr,ML K2-17, Res Triangle Pk, NC 27709 USA
推荐引用方式
GB/T 7714
Pearce, Robert G.,Setzer, R. Woodrow,Strope, Cory L.,et al. httk: R Package for High-Throughput Toxicokinetics[J]. 美国环保署,2017,79(4).
APA Pearce, Robert G.,Setzer, R. Woodrow,Strope, Cory L.,Sipes, Nisha S.,&Wambaugh, John F..(2017).httk: R Package for High-Throughput Toxicokinetics.JOURNAL OF STATISTICAL SOFTWARE,79(4).
MLA Pearce, Robert G.,et al."httk: R Package for High-Throughput Toxicokinetics".JOURNAL OF STATISTICAL SOFTWARE 79.4(2017).
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