Modeling chemical bioaccumulation in snakes, part 2: Model testing and high-throughput simulation

IF 3.1 Q2 TOXICOLOGY Computational Toxicology Pub Date : 2024-10-13 DOI:10.1016/j.comtox.2024.100331
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Abstract

In part 2 of the physiologically based kinetic (PBK) model for snakes, using default and generic input values, the simulation outcomes showed that chemicals with moderate lipophilicity, low volatility, and low biotransformability exhibited a high potential for biotransfer in the snake’s skin. Furthermore, the inclusion or exclusion of the skin compartment in the PBK model had a substantial impact on the fate, transport, and distribution of these chemicals within the snake’s body. In comparison to the elimination routes via blood transport and volatilization, the shedding of skin and growth processes did not contribute substantially to the overall kinetics of chemical elimination from the skin for most chemicals. The proposed model has demonstrated a consistent alignment with the observed patterns of chemical distribution, as supported by certain experimental data. Furthermore, it has the potential to provide an explanation for and enhance the understanding of the discrepancies found in other field observations. The modeling exercise clearly illustrated the significant role of the skin compartment in the biotransfer of chemicals within the snake’s body and highlighted the importance of including the snake’s physiological features into the PBK model. To further enhance the model’s performance and accuracy, additional research focused on obtaining specific physiological data pertaining to snakes would be beneficial.
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蛇类体内化学品生物累积模型,第 2 部分:模型试验和高通量模拟
在蛇类生理动力学(PBK)模型的第二部分中,使用默认值和通用输入值,模拟结果表明,亲脂性适中、挥发性低、生物转化率低的化学品在蛇的皮肤中具有很高的生物转化潜力。此外,在 PBK 模型中纳入或排除皮肤区对这些化学品在蛇体内的归宿、迁移和分布有很大影响。与通过血液运输和挥发的消除途径相比,对于大多数化学物质来说,皮肤脱落和生长过程对化学物质从皮肤中消除的总体动力学影响不大。提出的模型与观察到的化学品分布模式一致,并得到了某些实验数据的支持。此外,它还有可能解释并加深人们对其他实地观测中发现的差异的理解。建模工作清楚地说明了皮肤区在蛇体内化学品生物转移过程中的重要作用,并强调了将蛇的生理特征纳入 PBK 模型的重要性。为了进一步提高模型的性能和准确性,最好能开展更多研究,重点获取与蛇有关的特定生理数据。
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来源期刊
Computational Toxicology
Computational Toxicology Computer Science-Computer Science Applications
CiteScore
5.50
自引率
0.00%
发文量
53
审稿时长
56 days
期刊介绍: Computational Toxicology is an international journal publishing computational approaches that assist in the toxicological evaluation of new and existing chemical substances assisting in their safety assessment. -All effects relating to human health and environmental toxicity and fate -Prediction of toxicity, metabolism, fate and physico-chemical properties -The development of models from read-across, (Q)SARs, PBPK, QIVIVE, Multi-Scale Models -Big Data in toxicology: integration, management, analysis -Implementation of models through AOPs, IATA, TTC -Regulatory acceptance of models: evaluation, verification and validation -From metals, to small organic molecules to nanoparticles -Pharmaceuticals, pesticides, foods, cosmetics, fine chemicals -Bringing together the views of industry, regulators, academia, NGOs
期刊最新文献
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