High structural and molecular parameter diversity among chemicals with similar log P and log Koc values
Chemicals possessing persistence (P) and high mobility (M) can present a hazard to drinking water resources by traversing natural barriers like riverbanks and artificial barriers found in water treatment plants. If the chemical is also toxic (T), i.e. classifiable as a PMT, the agent might be of par...
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Online Access: | https://doi.org/10.1177/2397847320948516 |
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doaj-bd0cbf74c4bd4699b015f0efbaeaca9d2020-11-25T03:53:13ZengSAGE PublishingToxicology Research and Application2397-84732020-08-01410.1177/2397847320948516High structural and molecular parameter diversity among chemicals with similar log P and log Koc valuesCarr J Smith0Thomas A Perfetti1Gene M Ko2Suzanne B Hartigan3 , Charlotte, NC, USA Perfetti & Perfetti, LLC, Winston-Salem, NC, USA Electromagnetic Systems Group, , San Diego, CA, USA , Washington, DC, USAChemicals possessing persistence (P) and high mobility (M) can present a hazard to drinking water resources by traversing natural barriers like riverbanks and artificial barriers found in water treatment plants. If the chemical is also toxic (T), i.e. classifiable as a PMT, the agent might be of particular concern as a potential drinking water contaminant. During routine water sampling, detection and quantitation of polar substances with high mobility can be problematic. The German Environment Agency (UBA) is considering the use of the Log Koc value as a proxy for mobility (M). Log Koc is related to Log P by the equation Log Koc = 0.69 Log P + 0.22. In this study, we demonstrate that chemicals with log P values at or very close to 2.0, 3.0 or 4.0 (and their concomitant log Koc values) can vary significantly in their chemical structures, molecular weights, molar volumes, and calculated molar refractivity (CMR), which is related to the mean polarizability of a molecule. The large degree of potential diversity in chemical structure and molecular parameters related to chemical behavior at a particular log P or log Koc value suggests that log Koc might not contain enough information to function as a standalone surrogate for the mobility (M) of a chemical, i.e. as related to its ability to move from a drinking water resource through the water plant purification process.https://doi.org/10.1177/2397847320948516 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Carr J Smith Thomas A Perfetti Gene M Ko Suzanne B Hartigan |
spellingShingle |
Carr J Smith Thomas A Perfetti Gene M Ko Suzanne B Hartigan High structural and molecular parameter diversity among chemicals with similar log P and log Koc values Toxicology Research and Application |
author_facet |
Carr J Smith Thomas A Perfetti Gene M Ko Suzanne B Hartigan |
author_sort |
Carr J Smith |
title |
High structural and molecular parameter diversity among chemicals with similar log P and log Koc values |
title_short |
High structural and molecular parameter diversity among chemicals with similar log P and log Koc values |
title_full |
High structural and molecular parameter diversity among chemicals with similar log P and log Koc values |
title_fullStr |
High structural and molecular parameter diversity among chemicals with similar log P and log Koc values |
title_full_unstemmed |
High structural and molecular parameter diversity among chemicals with similar log P and log Koc values |
title_sort |
high structural and molecular parameter diversity among chemicals with similar log p and log koc values |
publisher |
SAGE Publishing |
series |
Toxicology Research and Application |
issn |
2397-8473 |
publishDate |
2020-08-01 |
description |
Chemicals possessing persistence (P) and high mobility (M) can present a hazard to drinking water resources by traversing natural barriers like riverbanks and artificial barriers found in water treatment plants. If the chemical is also toxic (T), i.e. classifiable as a PMT, the agent might be of particular concern as a potential drinking water contaminant. During routine water sampling, detection and quantitation of polar substances with high mobility can be problematic. The German Environment Agency (UBA) is considering the use of the Log Koc value as a proxy for mobility (M). Log Koc is related to Log P by the equation Log Koc = 0.69 Log P + 0.22. In this study, we demonstrate that chemicals with log P values at or very close to 2.0, 3.0 or 4.0 (and their concomitant log Koc values) can vary significantly in their chemical structures, molecular weights, molar volumes, and calculated molar refractivity (CMR), which is related to the mean polarizability of a molecule. The large degree of potential diversity in chemical structure and molecular parameters related to chemical behavior at a particular log P or log Koc value suggests that log Koc might not contain enough information to function as a standalone surrogate for the mobility (M) of a chemical, i.e. as related to its ability to move from a drinking water resource through the water plant purification process. |
url |
https://doi.org/10.1177/2397847320948516 |
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