کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5747862 | 1618917 | 2018 | 7 صفحه PDF | دانلود رایگان |
- Pre-selection of green organic solvents;solvents.
- Ðpplication of chemometric and QSAR tools for for predicting missing;variables.
- Assessment of chemicals in terms of their greenness.
The study presents the result of the application of chemometric tools for selection of physicochemical parameters of solvents for predicting missing variables - bioconcentration factors, water-octanol and octanol-air partitioning constants. EPI Suite software was successfully applied to predict missing values for solvents commonly considered as “green”. Values for logBCF, logKOW and logKOA were modelled for 43 rather nonpolar solvents and 69 polar ones. Application of multivariate statistics was also proved to be useful in the assessment of the obtained modelling results. The presented approach can be one of the first steps and support tools in the assessment of chemicals in terms of their greenness.
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Journal: Ecotoxicology and Environmental Safety - Volume 147, January 2018, Pages 292-298