| Autor: |
Zhu, Ming1 (AUTHOR), Su, Huijun1 (AUTHOR), Bao, Yurong1 (AUTHOR), Li, Jianhua1 (AUTHOR), Su, Guanyong1 (AUTHOR) sugy@njust.edu.cn |
| Předmět: |
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| Zdroj: |
Chemosphere. Jan2022:Part 4, Vol. 287, pN.PAG-N.PAG. 1p. |
| Abstrakt: |
Liquid crystal monomers (LCMs) were recently proposed as persistent, bioaccumulative, and toxic substances; however, there is a dearth of information regarding their experimental octanol-water partition coefficients (K OW). In the present study, we determined the experimental K OW values of these 39 LCMs by use of a classic shake-flask method. We observed that experimental K OW values of LCMs largely varied depending on their specific structures, and the Log transformed K OW generally fall in the range of 4.94–7.62. The experimental K OW values were further compared with those predicted by Estimation Programs Interface (EPI) Suite software. Interestingly, we observed that experimental and estimated Log K OW values were generally comparable for LCMs containing two benzene or cyclohexane rings; however, the estimated values gradually deviated from the experimental ones as the number of benzene or cyclohexane rings of LCM structures increased. Based on the experimental Log K OW values of 39 LCMs, we established a quantitative structure activity relationship (QSAR) model for predicting Log K OW values of other LCMs, for which authentic standards are not available. Adjusted square of determination coefficient (R2) of the developed model is 0.810, indicating its goodness-of-fit for estimation of Log K OW values of other substances with similar backbone structures. Overall, our present study provides the first insight on experimental Log K OW values of LCMs, and suggests that LCMs are inclined to accumulative in the fatty tissue of organisms in the aqueous environments. [Display omitted] • Liquid crystal monomers (LCMs) were recently proposed as P&B&T substances. • Experimental Log K OW values of 39 LCMs were determined by use of the Shake-flask Method. • Log K OW values of 39 LCMs generally fall in the range of 4.94–7.62. • Large differences were observed between experimental and estimated Log K OW values. • We established a QSAR model for predicting experimental Log K OW values of LCMs. [ABSTRACT FROM AUTHOR] |
| Databáze: |
GreenFILE |
| Externí odkaz: |
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