Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 1. Boiling point and melting point

Admire, Brittany; Lian, Bo; Yalkowsky, Samuel H.

doi:10.1016/j.chemosphere.2014.06.053

Cited by 19 publications

(19 citation statements)

References 20 publications

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“…Lian and Yalkowsky (2014) and Admire et al (2014) showed UPPER can be used to predict the melting point by the separate and independent prediction of DS m and DH m . They showed that DS m is a function of three molecular descriptors symmetry (r), flexibility (s) and eccentricity (e).…”

Section: Crystal-liquid Fugacity Ratio (Clfr)mentioning

confidence: 99%

“…Table 1 lists the entropic and enthalpic groups and their descriptions. Table 2 lists the coefficients (kJ/mol) of the enthalpic groups used in this study, that were determined previously by Lian and Yalkowsky (2014) and Admire et al (2014) (in italics). …”

Section: Crystal-liquid Fugacity Ratio (Clfr)mentioning

confidence: 99%

“…These values are shown in bold in Table 3. The groups were previously described by Lian and Yalkowsky (2014) and Admire et al (2014) are described in Table 1. Finally, log S w , log S o and log K ow were predicted using Eqs.…”

Section: Group Primarymentioning

confidence: 99%

“…The primary molecular descriptors and properties that are considered in this study are shown in bold. Recently, Admire et al (2014) predict the aqueous solubilities, octanol solubilities and the octanol-water partition coefficients of polyhalogenated compounds.…”

Section: Introductionmentioning

confidence: 99%

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Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol–water partition coefficient

2015

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Section: Crystal-liquid Fugacity Ratio (Clfr)mentioning

confidence: 99%

Section: Crystal-liquid Fugacity Ratio (Clfr)mentioning

confidence: 99%

Section: Group Primarymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol–water partition coefficient

2015

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“…Admire and colleagues [30] were able to verify a melting point variation from 19 C (BDE-3) to 308 C (BDE-209) and a boiling point fluctuation from 306 C (BDE-3) to 411 C (BDE -47). No data on congeners with a high degree of bromination (more than four bromine substituents) was found.…”

Section: Polybrominated Diphenyl Ethersmentioning

confidence: 99%

Polybrominated diphenyl ethers and metabolites – An analytical review on seafood occurrence

Cruz

Cunha

Marques

et al. 2017

TrAC Trends in Analytical Chemistry

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a b s t r a c tEnvironmental health is systematically compromised by persistent toxic substances, which may have serious implications in terms of food safety issues and, thus, in general public health. In this context, polybrominated diphenyl ethers (PBDEs) and their biologically active metabolites have been increasingly assessed in seafood, the main route of human exposure.As a consequence, a multiplicity of solvent-assisted analytical approaches is now available to accurately determine tiny amounts of these contaminants in complex matrices, like seafood. However, the majority of analytical procedures lead to high organic solvent consumption, thereby also contributing to the deterioration of environmental health.The current review provides up-to-date information and critical discussion regarding the most common methodologies applied in the determination of PBDEs and their metabolites in seafood (2006 e2016), from sample preparation to instrumental analysis. The ultimate goals of this comprehensive survey are to sensitize field researchers to work under the principles of green chemistry and to improve the global consciousness on the potential necessity of their regulation in foodstuffs.

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The application of a new approach based on organic homo‐rank compounds and homologous compounds to the structure–property relationship study of mono‐substituted alkanes

Yuan

Cao

2015

J of Physical Organic Chem

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The two conceptual systems of organic homologous compounds and homo‐rank compounds give insight into the influence of structures on the properties of mono‐substituted alkanes Xi–(CH2)j–H from the transverse (change of repeating unit number j of CH2) and longitudinal (change of functional group Xi) perspectives, respectively. This paper aims to combine the organic homo‐rank compounds approach together with the homologous compounds approach to explore the property change rules of mono‐substituted alkanes involving various substituents. Firstly, based on the concept of organic homologous compounds, the properties of mono‐substituted straight‐chain alkane homologues were linearly correlated to the two‐thirds power of the number of carbon atoms (N2/3) in alkyl, and regression equations such as Q = A + BN2/3 were obtained. The regression coefficients A and B vary with different substituents Xi, so coefficients A and B were employed to characterize the structural information of substituent Xi. The structural features of alkyls (–(CH2)j–H, that is, –CjH2j+1) were described by the polarizability effect index (PEI(R)) and vertex degree–distance index (VDI). Then based on four parameters A, B, PEI(R), and VDI, quantitative structure–property relationship models were built for the boiling points (Bp) and refractive indexes (nD) of each mono‐substituted alkane homo‐rank series, where j = 3–10 and the substituents Xi involve F, Cl, Br, I, NO2, CN, NH2, COOH, CHO, OH, SH, and NC. Good results indicate that the combination of an organic homo‐rank compounds method and a homologous compounds method has exhibited obvious advantages over traditional methods in the quantitative structure–property relationship study of mono‐substituted alkanes concerning various substituents. Copyright © 2015 John Wiley & Sons, Ltd.

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Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 1. Boiling point and melting point

Cited by 19 publications

References 20 publications

Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol–water partition coefficient

Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol–water partition coefficient

Polybrominated diphenyl ethers and metabolites – An analytical review on seafood occurrence

The application of a new approach based on organic homo‐rank compounds and homologous compounds to the structure–property relationship study of mono‐substituted alkanes

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