The Experts below are selected from a list of 285 Experts worldwide ranked by ideXlab platform
Corinne Mandin - One of the best experts on this subject based on the ideXlab platform.
-
temperature dependence of the particle gas Partition Coefficient an application to predict indoor gas phase concentrations of semi volatile organic compounds
Science of The Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud PelletierAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25°C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R>0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6°C, while it increased by up to 750% when the indoor temperature increased from 15°C to 30°C.
-
Temperature dependence of the particle/gas Partition Coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds
Science of the Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud Pelletier, Barbara Le Bot, Philippe Glorennec, Olivier RamalhoAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C.
Fabien Mercier - One of the best experts on this subject based on the ideXlab platform.
-
temperature dependence of the particle gas Partition Coefficient an application to predict indoor gas phase concentrations of semi volatile organic compounds
Science of The Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud PelletierAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25°C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R>0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6°C, while it increased by up to 750% when the indoor temperature increased from 15°C to 30°C.
-
Temperature dependence of the particle/gas Partition Coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds
Science of the Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud Pelletier, Barbara Le Bot, Philippe Glorennec, Olivier RamalhoAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C.
Mehtap Isik - One of the best experts on this subject based on the ideXlab platform.
-
octanol water Partition Coefficient measurements for the sampl6 blind prediction challenge
Journal of Computer-aided Molecular Design, 2020Co-Authors: Mehtap Isik, Dorothy Levorse, David L Mobley, Timothy Rhodes, John D ChoderaAbstract:Partition Coefficients describe the equilibrium Partitioning of a single, defined charge state of a solute between two liquid phases in contact, typically a neutral solute. Octanol–water Partition Coefficients ($$K_{\rm ow}$$), or their logarithms (log P), are frequently used as a measure of lipophilicity in drug discovery. The Partition Coefficient is a physicochemical property that captures the thermodynamics of relative solvation between aqueous and nonpolar phases, and therefore provides an excellent test for physics-based computational models that predict properties of pharmaceutical relevance such as protein-ligand binding affinities or hydration/solvation free energies. The SAMPL6 Part II octanol–water Partition Coefficient prediction challenge used a subset of kinase inhibitor fragment-like compounds from the SAMPL6 $$\hbox {p}{K}_{{\rm a}}$$ prediction challenge in a blind experimental benchmark. Following experimental data collection, the Partition Coefficient dataset was kept blinded until all predictions were collected from participating computational chemistry groups. A total of 91 submissions were received from 27 participating research groups. This paper presents the octanol–water log P dataset for this SAMPL6 Part II Partition Coefficient challenge, which consisted of 11 compounds (six 4-aminoquinazolines, two benzimidazole, one pyrazolo[3,4-d]pyrimidine, one pyridine, one 2-oxoquinoline substructure containing compounds) with log P values in the range of 1.95–4.09. We describe the potentiometric log P measurement protocol used to collect this dataset using a Sirius T3, discuss the limitations of this experimental approach, and share suggestions for future log P data collection efforts for the evaluation of computational methods.
-
octanol water Partition Coefficient measurements for the sampl6 blind prediction challenge
bioRxiv, 2019Co-Authors: Mehtap Isik, Dorothy Levorse, David L Mobley, Timothy Rhodes, John D ChoderaAbstract:Partition Coefficients describe the equilibrium Partitioning of a neutral solute between two immiscible phases. Octanol-water Partition Coefficients (Kow), or their logarithms (log P), are frequently used as a measure of lipophilicity in drug discovery. The Partition Coefficient is a physicochemical property that captures the thermodynamics of relative solvation between aqueous and nonpolar phases, and therefore provides an excellent test for physics-based computational models that predict properties of pharmaceutical relevance such as protein-ligand binding affinities or hydration/solvation free energies. The SAMPL6 Part II Octanol-Water Partition Coefficient Prediction Challenge used a subset of kinase inhibitor fragment-like compounds from the SAMPL6 pKa Prediction Challenge in a blind experimental benchmark. Following experimental data collection, the Partition Coefficient dataset was kept blinded until all predictions were collected from participating computational chemistry groups. A total of 91 submissions were received from 27 participating research groups. This paper presents the octanol-water log P dataset for this SAMPL6 Part II Partition Coefficient Challenge, which consisted of 11 compounds (six 4-aminoquinazolines, two benzimidazole, one pyrazolo[3,4-d]pyrimidine, one pyridine, one 2-oxoquinoline substructure containing compounds) with log P values in the range of 1.95-4.09. We describe the potentiometric log P measurement protocol used to collect this dataset using a Sirius T3, discuss the limitations of this experimental approach, and share suggestions for future log P data collection efforts for the evaluation of computational methods.
Maud Pelletier - One of the best experts on this subject based on the ideXlab platform.
-
temperature dependence of the particle gas Partition Coefficient an application to predict indoor gas phase concentrations of semi volatile organic compounds
Science of The Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud PelletierAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25°C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R>0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6°C, while it increased by up to 750% when the indoor temperature increased from 15°C to 30°C.
-
Temperature dependence of the particle/gas Partition Coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds
Science of the Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud Pelletier, Barbara Le Bot, Philippe Glorennec, Olivier RamalhoAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C.
Olivier Blanchard - One of the best experts on this subject based on the ideXlab platform.
-
temperature dependence of the particle gas Partition Coefficient an application to predict indoor gas phase concentrations of semi volatile organic compounds
Science of The Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud PelletierAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25°C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R>0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6°C, while it increased by up to 750% when the indoor temperature increased from 15°C to 30°C.
-
Temperature dependence of the particle/gas Partition Coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds
Science of the Total Environment, 2016Co-Authors: Wenjuan Wei, Corinne Mandin, Olivier Blanchard, Fabien Mercier, Maud Pelletier, Barbara Le Bot, Philippe Glorennec, Olivier RamalhoAbstract:The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas Partitioning equilibrium. The temperature used for Partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas Partition Coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas Partition Coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas Partition Coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas Partition Coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C.
