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1.
ABSTRACTA method for combining statistical-based QSAR predictions of two or more binary classification models is presented. It was assumed that all models were independent. This facilitated the combination of positive and negative predictions using a quantitative weight of evidence (qWoE) procedure based on Bayesian statistics and the additivity of the logarithms of the likelihood ratios. Previous studies combined more than one prediction but used arbitrary strengths for positive and negative predictions. In our approach, the combined models were validated by determining the sensitivity and specificity values, which are performance metrics that are a point of departure for obtaining values that measure the weight of evidence of positive and negative predictions. The developed method was experimentally applied in the prediction of Ames mutagenicity. The method achieved a similar accuracy to that of the experimental Ames test for this endpoint when the overall prediction was determined using a combination of the individual predictions of more than one model. Calculating the qWoE value would reduce the requirement for expert knowledge and decrease the subjectivity of the prediction. This method could be applied to other endpoints such as developmental toxicity and skin sensitisation with binary classification models. 相似文献
2.
G.A. Umbuzeiro V.R. ColuciJ.G. Honório R. GiroD.A. Morales 《Trends in analytical chemistry : TRAC》2011,30(3):437-446
Carbon nanotubes (CNTs) are very promising materials to remove pollutants from the environment. To develop safe, efficient technologies, it is necessary to understand the mechanisms of interaction between CNTs and pollutants. This requires innovative, interdisciplinary approaches. Detailed chemical analysis of the CNTs along with computational modeling can provide important information about the mechanisms of interaction. If biological experiments are included in these studies, useful complementary information is obtained. To exemplify the use of this approach, we present a case study in which detailed calculations and the Salmonella mutagenicity assay were applied to elucidate how multi-walled CNTs interact with 1-nitropyrene, an important mutagenic pollutant. 相似文献
3.
采用紫露草四分体微核技术,对莆田木兰溪下游河溪水和饮用的浅井水进行致突变性监测。结果表明,１０份河溪水能明显诱发紫露草四分体微核率的增高;与对照组相比１０份浅井水也均不同程度提高了四分体微核效应,８份已达到显著或极显著水平（Ｐ〈０．０５或Ｐ〈０．０１）,且与诱发的紫竹梅四分体微核效应显著相关,ｒ＝０．９７７７。说明浅井水内存在致植物细胞染色体畸变物质,提示当地居民上消化道肿瘤高发与饮水污染有一定相 相似文献
4.
Joo Victor Batista da Silva Carlos Augusto Fernandes de Oliveira Leandra Nira Zambelli Ramalho 《Molecules (Basel, Switzerland)》2021,26(23)
Aflatoxins are mycotoxins produced as secondary fungal metabolites. Among them, aflatoxin B1 (AFB1) stands out due to its genotoxic and mutagenic potential, being a potent initiator of carcinogenesis. In this review, the outcomes from the published literature in the past 10 years on the effects of AFB1 pathophysiological mechanisms on embryological and fetal development are discussed. In several animal species, including humans, AFB1 has a teratogenic effect, resulting in bone malformations, visceral anomalies, lesions in several organs, and behavioral and reproductive changes, in addition to low birth weight. The mutagenic capacity of AFB1 in prenatal life is greater than in adults, indicating that when exposure occurs in the womb, the risk of the development of neoplasms is higher. Studies conducted in humans indicate that the exposure to this mycotoxin during pregnancy is associated with low birth weight, decreased head circumference, and DNA hypermethylation. However, as the actual impacts on humans are still unclear, the importance of this issue cannot be overemphasized and studies on the matter are essential. 相似文献
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Midori Shirato;Yuma Takida;Taro Kanno;Hiroshi Matsuura;Yoshimi Niwano;Hiroaki Minamide;Keisuke Nakamura; 《Photochemistry and photobiology》2024,100(1):146-158
The effect of terahertz (THz) radiation has been studied in medicine. However, there is a lack of scientific information regarding its possible mutagenicity. Therefore, the present study aimed to assess the mutagenicity of 1.6 THz laser irradiation. The Ames test was conducted using five bacterial tester strains. The bacteria were subjected to (i) 1.6 THz laser irradiation at 3.8 mW/cm2 for 60 min using a tabletop THz pulse laser system, (ii) ultraviolet irradiation, (iii) treatment with positive control chemicals (positive control) or (iv) treatment with the solvent used in the positive control (negative control). After treatment, the bacterial suspensions were cultured on minimal glucose agar to determine the number of revertant colonies. In addition, the comet assay was performed using fibroblasts (V79) to assess possible DNA damage caused by the THz laser irradiation. The Ames test demonstrated that the THz laser irradiation did not increase the number of revertant colonies compared to that in the negative control group, whereas the ultraviolet irradiation and positive control treatment increased the number of revertant colonies. Thus, 1.6 THz laser irradiation is unlikely to be mutagenic. The comet assay additionally suggests that the THz laser irradiation unlikely induce cellular DNA damage. 相似文献
7.
评价和比较了3种汽油增氧剂甲基叔丁基醚(MTBE)、无水乙醇(AE)和碳酸二甲酯(DMC)的致突变性.采用Ames实验研究3种汽油增氧剂的致突变性;采用小鼠睾丸染色体畸变实验检测3种汽油增氧剂对小鼠睾丸染色体的致畸作用.Ames实验的阴性结果表明,在本实验条件下,未发现MTBE、AE、DMC具有致突变性.在小鼠睾丸染色体畸变实验中,虽然实验结果为阴性,但随着MTBE剂量的增加,染色体分离有增加趋势,表明其可能存在遗传毒性. 相似文献
8.
9.
制备了4-(5′-氨基萘-3′-磺酸)偶氮-(2″-N-(4苁,6苁-二氯-S-三嗪)苯-5″-(β-羟乙基砜硫酸酯)-2-甲基蒽醌(2a),4-(2′-氨基苯磺酸)偶氮-(2″-N-(4苁,6苁-二氯-S-三嗪)-3″-苯磺酸)-2-甲基蒽醌,4-(5′-氨基萘-3′-磺酸)偶氮-(2″-N-(4苁,6苁-二氯-S-三嗪)苯-5″-(β-羟乙基砜硫酸酯)-2-甲基蒽醌和4-(p-(β-羟乙基砜硫酸酯)偶氮-(2″-N-(4苁,6苁-二氯-S-三嗪)萘-5″-磺酸)-2-甲基蒽醌的FeIII,CoII金属配合物,并在安姆/沙门氏菌/微粒体致突变试验(Ames/Salmonella/Microsome Test)和大鼠胚胎中测定其致突变-畸变作用。不管是否使用代谢赋活剂S9mix,2a-Fe和2a-Co对TA98 and TA100菌株均无致突变-畸变作用。 相似文献
10.
苯酚类化合物致突变Ames试验研究 总被引：4，自引：0，他引：4
采用鼠伤寒沙门氏菌体外回复突变试验（Ames test),对12种苯酚类化合物（5种烷基酚、6种氯酚、1种硝基酚）的致突变性进行了分析。研究结果表明除2,4－二氯苯酚外,其他11种苯酚类化合物对TA98菌株均具有直接致变作用,突变机理可能是移码突变。除此之外,对壬基苯酚对TA97和TA100,4－辛基苯酚对TA97也分别具有阳性诱导作用。 相似文献