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首页> 外文期刊>Environmental toxicology and chemistry >AN ASSESSMENT OF BIODEGRADABILITY OF QUATERNARY CARBON-CONTAINING FRAGRANCE COMPOUNDS: COMPARISON OF EXPERIMENTAL OECD SCREENING TEST RESULTS AND IN SILICO PREDICTION DATA
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AN ASSESSMENT OF BIODEGRADABILITY OF QUATERNARY CARBON-CONTAINING FRAGRANCE COMPOUNDS: COMPARISON OF EXPERIMENTAL OECD SCREENING TEST RESULTS AND IN SILICO PREDICTION DATA

机译：含碳第四类芳香化合物的生物可降解性评估：实验性OECD筛选测试结果与硅胶预测数据的比较

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An assessment of biodegradability was carried out for fragrance substances containing quaternary carbons by using data obtained from Organisation for Economic Co-operation and Development (OECD) 301F screening tests for ready biodegradation and from Biowin and Catalogic prediction models. Despite an expected challenging profile, a relatively high percentage of common-use fragrance substances showed significant biodegradation under the stringent conditions applied in the OECD 301F test. Among 27 test compounds, 37% met the pass level criteria after 28 d, while another 26% indicated partial breakdown (≤20% biodegradation). For several compounds for which structural analogs were available, the authors found that structures that were rendered less water soluble by either the presence of an acetate ester or the absence of oxygen tended to degrade to a lesser extent compared to the primary alcohols or oxygenated counterparts under the test conditions applied. Difficulties were encountered when attempting to correlate experimental with in silico data. Whereas the Biowin model combinations currently recommended by regulatory agencies did not allow for a reliable discrimination between readily and nonbiodegradable compounds, only a comparably small proportion of the chemicals studied (30% and 63% depending on the model) fell within the applicability domain of Catalogic, a factor that critically reduced its predictive power. According to these results, currently neither Biowin nor Catalogic accurately reflects the potential for biodegradation of fragrance compounds containing quaternary carbons.
机译：使用从经济合作与发展组织（OECD）301F筛选测试中获得的，准备进行生物降解的数据以及从Biowin和Catalogual预测模型中获得的数据，对含季碳的香料进行了生物降解性评估。尽管预期会有挑战性，但在经合组织301F测试中所采用的严格条件下，相对较高百分比的常用香精物质却表现出明显的生物降解作用。在27种测试化合物中，有37％在28天后达到合格标准，而另外26％表示部分分解（≤20％生物降解）。对于存在结构类似物的几种化合物，作者发现与乙酸或乙醇相比，在存在乙酸酯或不存在氧气的情况下，水溶性降低的结构倾向于降解程度较小。应用的测试条件。尝试将实验数据与计算机数据关联时遇到困难。尽管监管机构目前建议的Biowin模型组合无法可靠区分易降解的化合物和不可生物降解的化合物，但研究的化学品中只有相对较小的比例（分别取决于模型的30％和63％）属于Catalogic的适用范围，这是严重降低其预测能力的一个因素。根据这些结果，目前Biowin和Catalogic均无法准确反映含季碳的芳香化合物的生物降解潜力。

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