John Wiley & Sons, Ltd.

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 was carried out for fragrance substances containing quaternary carbons by using data obtained from 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 pass level criteria after 28 days, while another 26% indicated partial breakdown (≥20% biodegradation). For a number of compounds for which structural analogs were available, it was found that structures which were rendered less water soluble by either the presence of an acetate ester or the absence of oxygen tended to be degraded 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. While Biowin model combinations currently recommended by regulatory agencies did not allow for a reliable discrimination between readily and non‐biodegradable compounds, only a comparably small proportion of the chemicals under study (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. Environ Toxicol Chem © 2014 SETAC

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