重新配置SkinSensPred在线工具,用于预测农药的皮肤致敏性。

IF 1.5 4区 农林科学 Q2 ENTOMOLOGY Journal of Pesticide Science Pub Date : 2022-11-20 DOI:10.1584/jpestics.D22-043
Chia-Chi Wang, Shan-Shan Wang, Chun-Lin Liao, Wei-Ren Tsai, Chun-Wei Tung
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引用次数: 0

摘要

基于不良结果通路(AOP)的计算模型为人类皮肤致敏剂提供了最先进的预测,是动物试验的有希望的替代方案。然而,由于缺乏农药评价数据,人们对其在农药中的适用性知之甚少。此外,农药传统上是在没有人体数据的情况下在动物身上进行试验的,这使得验证变得困难。将基于aop的模型直接应用于农药可能是不合适的,因为它们最初的适用范围是为了最大限度地提高人类对各种化学品(而不是农药)的反应预测的可靠性。本研究建议通过SkinSensPred在线工具和动物试验数据预测,确定一个具有一致人类反应的一致化学空间,以减少动物试验。在交叉验证和独立测试中,非敏化剂的共识化学空间分别达到了85%和100%的高一致性。重新配置的SkinSensPred可以用作识别要减少的非敏化剂的第一级工具。农药动物试验减少19.6%。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Reconfiguring the online tool of SkinSensPred for predicting skin sensitization of pesticides.

Adverse outcome pathway (AOP)-based computational models provide state-of-the-art prediction for human skin sensitizers and are promising alternatives to animal testing. However, little is known about their applicability to pesticides due to scarce pesticide data for evaluation. Moreover, pesticides traditionally have been tested on animals without human data, making validation difficult. Direct application of AOP-based models to pesticides may be inappropriate since their original applicability domains were designed to maximize reliability for human response prediction on diverse chemicals but not pesticides. This study proposed to identify a consensus chemical space with concordant human responses predicted by the SkinSensPred online tool and animal testing data to reduce animal testing. The identified consensus chemical space for non-sensitizers achieved high concordance of 85% and 100% for the cross-validation and independent test, respectively. The reconfigured SkinSensPred can be applied as the first-tier tool for identifying non-sensitizers to reduce. animal testing for pesticides by 19.6%.

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来源期刊
Journal of Pesticide Science
Journal of Pesticide Science 农林科学-昆虫学
CiteScore
4.30
自引率
4.20%
发文量
28
审稿时长
18-36 weeks
期刊介绍: The Journal of Pesticide Science publishes the results of original research regarding the chemistry and biochemistry of pesticides including bio-based materials. It also covers their metabolism, toxicology, environmental fate and formulation.
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