Issue 3, 2017

A review of quantitative structure–property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps

Abstract

Many organic chemicals are ionizable by nature. After use and release into the environment, various fate processes determine their concentrations, and hence exposure to aquatic organisms. In the absence of suitable data, such fate processes can be estimated using Quantitative Structure–Property Relationships (QSPRs). In this review we compiled available QSPRs from the open literature and assessed their applicability towards ionizable organic chemicals. Using quantitative and qualitative criteria we selected the ‘best’ QSPRs for sorption, (a)biotic degradation, and bioconcentration. The results indicate that many suitable QSPRs exist, but some critical knowledge gaps remain. Specifically, future focus should be directed towards the development of QSPR models for biodegradation in wastewater and sediment systems, direct photolysis and reaction with singlet oxygen, as well as additional reactive intermediates. Adequate QSPRs for bioconcentration in fish exist, but more accurate assessments can be achieved using pharmacologically based toxicokinetic (PBTK) models. No adequate QSPRs exist for bioconcentration in non-fish species. Due to the high variability of chemical and biological species as well as environmental conditions in QSPR datasets, accurate predictions for specific systems and inter-dataset conversions are problematic, for which standardization is needed. For all QSPR endpoints, additional data requirements involve supplementing the current chemical space covered and accurately characterizing the test systems used.

Graphical abstract: A review of quantitative structure–property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps

Supplementary files

Article information

Article type
Critical Review
Submitted
19 Қаң. 2017
Accepted
20 Ақп. 2017
First published
15 Нау. 2017

Environ. Sci.: Processes Impacts, 2017,19, 221-246

A review of quantitative structure–property relationships for the fate of ionizable organic chemicals in water matrices and identification of knowledge gaps

T. M. Nolte and A. M. J. Ragas, Environ. Sci.: Processes Impacts, 2017, 19, 221 DOI: 10.1039/C7EM00034K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements