Quantifying Short-Chain Chlorinated Paraffin Congener Groups

2017 ◽  
Vol 51 (18) ◽  
pp. 10633-10641 ◽  
Author(s):  
Bo Yuan ◽  
Christian Bogdal ◽  
Urs Berger ◽  
Matthew MacLeod ◽  
Wouter A. Gebbink ◽  
...  
Keyword(s):  
Short Chain ◽  
Chlorinated Paraffin

scholarly journals Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

2020 ◽  
Author(s):  
Satoshi Endo ◽  
Jort Hammer
Keyword(s):  
Partition Coefficients ◽  
Environmental Fate ◽  
Training Data ◽  
Short Chain ◽  
Explanatory Variables ◽  
Fast Running ◽  
Potential Risks ◽  
Experimental Values ◽  
Chain Lengths ◽  
Chlorinated Paraffin

Chlorinated paraffins (CPs) are highly complex mixtures of polychlorinated <i>n</i>-alkanes with differing chain lengths and chlorination patterns. Knowledge on physicochemical properties of individual congeners is limited but needed to understand their environmental fate and potential risks. This work uses a sophisticated but time-demanding quantum chemically based method COSMO-RS and a fast-running fragment contribution approach to enable prediction of partition coefficients for a large number of short-chain chlorinated paraffin (SCCP) congeners. Fragment contribution models (FCMs) were developed using molecular fragments with a length of up to C<sub>4</sub> in CP molecules as explanatory variables and COSMO-RS-calculated partition coefficients as training data. The resulting FCMs can quickly provide COSMO-RS predictions for octanol–water (<i>K</i><sub>ow</sub>), air–water (<i>K</i><sub>aw</sub>), and octanol–air (<i>K</i><sub>oa</sub>) partition coefficients of SCCP congeners with an accuracy of 0.1–0.3 log units root mean squared errors. The FCM predictions for <i>K</i><sub>ow</sub> agree with experimental values for individual constitutional isomers within 1 log unit. The distribution of partition coefficients for each SCCP congener group was computed, which successfully reproduced experimental log <i>K</i><sub>ow</sub> ranges of industrial CP mixtures. As an application of the developed FCMs, the predicted <i>K</i><sub>aw</sub> and <i>K</i><sub>oa</sub> were plotted to evaluate the bioaccumulation potential of each SCCP congener group.<br>

Mechanism of carcinogenicity of a short chain chlorinated paraffin, Chlorowax 500C, in male fischer 344 rats in comparison to 1,4-dichlorobenzene and d-limonene

Toxicology ◽  
2000 ◽  
Vol 148 (1) ◽  
pp. 63 ◽  
Author(s):  
G.D. Warnasuriya ◽  
J.R. Foster ◽  
B.M. Elcombe ◽  
C.R. Elcombe
Keyword(s):  
Short Chain ◽  
Fischer 344 Rats ◽  
Fischer 344 ◽  
Chlorinated Paraffin

scholarly journals Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by Combining COSMO-RS and Fragment Contribution Model Approaches

2020 ◽  
Author(s):  
Satoshi Endo ◽  
Jort Hammer
Keyword(s):  
Partition Coefficients ◽  
Environmental Fate ◽  
Short Chain ◽  
Linear Regression Models ◽  
Explanatory Variables ◽  
Fast Running ◽  
Potential Risks ◽  
Experimental Values ◽  
Chain Lengths ◽  
Chlorinated Paraffin

Chlorinated paraffins (CPs) are highly complex mixtures of polychlorinated <i>n</i>-alkanes with differing chain lengths and chlorination patterns. Knowledge on physicochemical properties of individual congeners is limited but needed to understand their environmental fate and potential risks. This work combines a sophisticated but time-demanding quantum chemically based method COSMO-RS and a fast-running fragment contribution approach to establish models to predict partition coefficients of a large number of short-chain chlorinated paraffin (SCCP) congeners. Molecular fragments of a length of up to C<sub>4</sub> in CP molecules were counted and used as explanatory variables to develop linear regression models for predicting COSMO-RS-calculated values. The resulting models can quickly provide COSMO-RS predictions for octanol–water (<i>K</i><sub>ow</sub>), air–water (<i>K</i><sub>aw</sub>), and octanol–air (<i>K</i><sub>oa</sub>) partition coefficients of SCCP congeners with an accuracy of 0.1–0.3 log units root mean squared errors (RMSE). The model predictions for <i>K</i><sub>ow</sub> agree with experimental values for individual constitutional isomers within 1 log unit. The ranges of partition coefficients for each SCCP congener group were computed, which successfully reproduced experimental log <i>K</i><sub>ow</sub> ranges of industrial CP mixtures. As an application of the developed approach, the predicted <i>K</i><sub>aw</sub> and <i>K</i><sub>oa</sub> were plotted to evaluate the bioaccumulation potential of each SCCP congener group.

Short-chain chlorinated paraffin (SCCP) pollution from a CP production plant in China: Dispersion, congener patterns and health risk assessment

Chemosphere ◽  
2018 ◽  
Vol 211 ◽  
pp. 456-464 ◽  
Author(s):  
Peiwen Wang ◽  
Nan Zhao ◽  
Yang Cui ◽  
Wei Jiang ◽  
Lina Wang ◽  
...  
Keyword(s):  
Risk Assessment ◽  
Health Risk ◽  
Health Risk Assessment ◽  
Short Chain ◽  
Production Plant ◽  
Chlorinated Paraffin

Comparison of quantitative analytical methods of short chain chlorinated paraffins in chlorinated paraffin mixtures

2016 ◽  
Vol 34 (3) ◽  
pp. 346
Author(s):  
Yuanna XING ◽  
Anhong FENG ◽  
Linquan YE ◽  
Zhihui LIN ◽  
Qian CHEN ◽  
...  
Keyword(s):  
Analytical Methods ◽  
Short Chain ◽  
Chlorinated Paraffins ◽  
Chlorinated Paraffin

scholarly journals Integration of metabolomics and transcriptomics reveals short-chain chlorinated paraffin-induced hepatotoxicity in male Sprague-Dawley rat

2019 ◽  
Vol 133 ◽  
pp. 105231 ◽  
Author(s):  
Ningbo Geng ◽  
Xiaoqian Ren ◽  
Yufeng Gong ◽  
Haijun Zhang ◽  
Feidi Wang ◽  
...  
Keyword(s):  
Short Chain ◽  
Sprague Dawley ◽  
Sprague Dawley Rat ◽  
Chlorinated Paraffin

scholarly journals Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by Combining COSMO-RS and Fragment Contribution Model Approaches

2020 ◽  
Author(s):  
Satoshi Endo ◽  
Jort Hammer
Keyword(s):  
Partition Coefficients ◽  
Environmental Fate ◽  
Short Chain ◽  
Linear Regression Models ◽  
Explanatory Variables ◽  
Fast Running ◽  
Potential Risks ◽  
Experimental Values ◽  
Chain Lengths ◽  
Chlorinated Paraffin

Chlorinated paraffins (CPs) are highly complex mixtures of polychlorinated <i>n</i>-alkanes with differing chain lengths and chlorination patterns. Knowledge on physicochemical properties of individual congeners is limited but needed to understand their environmental fate and potential risks. This work combines a sophisticated but time-demanding quantum chemically based method COSMO-RS and a fast-running fragment contribution approach to establish models to predict partition coefficients of a large number of short-chain chlorinated paraffin (SCCP) congeners. Molecular fragments of a length of up to C<sub>4</sub> in CP molecules were counted and used as explanatory variables to develop linear regression models for predicting COSMO-RS-calculated values. The resulting models can quickly provide COSMO-RS predictions for octanol–water (<i>K</i><sub>ow</sub>), air–water (<i>K</i><sub>aw</sub>), and octanol–air (<i>K</i><sub>oa</sub>) partition coefficients of SCCP congeners with an accuracy of 0.1–0.3 log units root mean squared errors (RMSE). The model predictions for <i>K</i><sub>ow</sub> agree with experimental values for individual constitutional isomers within 1 log unit. The ranges of partition coefficients for each SCCP congener group were computed, which successfully reproduced experimental log <i>K</i><sub>ow</sub> ranges of industrial CP mixtures. As an application of the developed approach, the predicted <i>K</i><sub>aw</sub> and <i>K</i><sub>oa</sub> were plotted to evaluate the bioaccumulation potential of each SCCP congener group.

scholarly journals Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

2020 ◽  
Author(s):  
Satoshi Endo ◽  
Jort Hammer
Keyword(s):  
Partition Coefficients ◽  
Environmental Fate ◽  
Training Data ◽  
Short Chain ◽  
Explanatory Variables ◽  
Fast Running ◽  
Potential Risks ◽  
Experimental Values ◽  
Chain Lengths ◽  
Chlorinated Paraffin

Chlorinated paraffins (CPs) are highly complex mixtures of polychlorinated <i>n</i>-alkanes with differing chain lengths and chlorination patterns. Knowledge on physicochemical properties of individual congeners is limited but needed to understand their environmental fate and potential risks. This work uses a sophisticated but time-demanding quantum chemically based method COSMO-RS and a fast-running fragment contribution approach to enable prediction of partition coefficients for a large number of short-chain chlorinated paraffin (SCCP) congeners. Fragment contribution models (FCMs) were developed using molecular fragments with a length of up to C<sub>4</sub> in CP molecules as explanatory variables and COSMO-RS-calculated partition coefficients as training data. The resulting FCMs can quickly provide COSMO-RS predictions for octanol–water (<i>K</i><sub>ow</sub>), air–water (<i>K</i><sub>aw</sub>), and octanol–air (<i>K</i><sub>oa</sub>) partition coefficients of SCCP congeners with an accuracy of 0.1–0.3 log units root mean squared errors. The FCM predictions for <i>K</i><sub>ow</sub> agree with experimental values for individual constitutional isomers within 1 log unit. The distribution of partition coefficients for each SCCP congener group was computed, which successfully reproduced experimental log <i>K</i><sub>ow</sub> ranges of industrial CP mixtures. As an application of the developed FCMs, the predicted <i>K</i><sub>aw</sub> and <i>K</i><sub>oa</sub> were plotted to evaluate the bioaccumulation potential of each SCCP congener group.<br>

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