Linear solvation energy relationships: "rule of thumb" for estimation of variable values

Hickey, James P.; Passino-Reader, Dora R.

doi:10.1021/es00022a012

Cited by 156 publications

(112 citation statements)

References 16 publications

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“…As stated previously, our results conform, to some degree, with the critical volume hypothesis in that V X , the model descriptor used in the present study, has been shown to correlate highly with V M [28]. Therefore, V X can be used in Equation 5 instead of V M without altering the validity of the equation.…”

Section: Discussionsupporting

confidence: 91%

Modeling the toxicity of polar and nonpolar narcotic compounds to luminescent bacterium Shk1

Ren

Frymier

2002

Enviro Toxic and Chemistry

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Luminescent bacterium Shk1 was created for the purpose of testing and screening the toxicity of activated sludge wastewater treatment plant influent to avoid toxic shock to the wastewater treatment plant microorganisms. The toxicity of a number of organic compounds was tested using an assay employing Shk1. Because these compounds exhibit toxicity by mechanisms of both polar and nonpolar narcosis, their toxicity cannot be properly modeled together using a quantitative structure-activity relationship model based on the logarithm of the octanol-water partition coefficient (log K(ow)). A solvation parameter model was developed to describe and predict the nonspecific (i.e., polar and nonpolar narcosis) toxicity of organic compounds to Shk1, which does not depend on the discrimination between polar and nonpolar narcotic compounds. The statistically significant model descriptors were the McGowan's characteristic volume (V(x)) and the hydrogen-bond basicity (sigmabetaH). The model was similar to the solvation parameter model developed for Vibrio fischeri, but it did not include an excess molar refraction (R) term.

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Section: Discussionsupporting

confidence: 91%

Modeling the toxicity of polar and nonpolar narcotic compounds to luminescent bacterium Shk1

Ren

Frymier

2002

Enviro Toxic and Chemistry

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“…A multiple regression incorporating the ionic strength term into the Kow model yields the following equation and a correlation coefficient (r 2 ) of 0.57 (N ¼ 18): log K exp oc ¼ 0:006 þ 0:541 log K ow þ 1:09 IS LSE model. In the LSE model, the whole array of solvatochromic parameters (V i =100, p; a, and b) were obtained from Luehrs et al (1996) for all the pollutants used in this study excepting 1,4-chlorophenol which was calculated by the procedure given by Hickey and Passino-Reader (1991). The solvatochromic parameters for the various pollutants studied are as given in Table 2.…”

Section: Estimation Of Sorption Coefficients Using Qsarsmentioning

confidence: 99%

“…c Values calculated as per the method given by Kier and Hall (1976). d Values calculated as per the method given by Hickey and Passino-Reader (1991). e Values obtained from Kier and Hall (1976).…”

Section: Estimation Of Sorption Coefficients Using Qsarsmentioning

confidence: 99%

“…For the LSE model, the whole array of solvatochromic parameter (V i =100, p; a, and b) for toluene, p-xylene, and ethylbenzene were obtained from Luehrs et al (1996), parameters for tri and tetra chlorobenzenes were obtained from Baker et al (1997), while parameters for o-xylene and m-xylene were calculated by the procedure given by Hickey and Passino-Reader (1991). The topological descriptor parameters (i.e., 0 w v ; 1 w v ; 2 w v ) of o-, m-, and p-xylenes and ethylbenzene have been obtained from Kier and Hall (1976) and for toluene and di-, tri-and tetra-chlorobenzene were calculated as per the …”

Section: Validation Of the Developed Modelsmentioning

confidence: 99%

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QSAR Models To Predict Effect of Ionic Strength on Sorption of Chlorinated Benzenes and Phenols at Sediment–Water Interface

Rao

Asolekar

2001

Water Research

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Abstract}It is hypothesised that the experimental sorption coefficient normalised to the organic carbon fraction of sediment (K exp oc ) for non-ionic, hydrophobic, organic pollutant depends upon the molecular properties as well as background ionic strength of the aquatic system. The utility of this concept has been demonstrated by incorporating ionic strength as a parameter in the three quantitative structure activity relationships (QSARs) namely octanol-water partitioning coefficient model (Kow model), the linear solvation energy model (LSE model), and molecular connectivity indices theory (MCI model). Four chlorinated benzenes and two chlorinated phenols were employed in the present study. Sorption experiments using sediment from the Patalganga River were conducted in laboratory (bottle point method) at different ionic strengths (viz. 0.01, 0.05, and 0.10 M). The K cal oc values predicted using Kow model incorporating ionic strength compare reasonably well with the K exp oc values (r 2 ¼ 0:60 and standard error of estimator i.e. SEE=0.35). The LSE model incorporating ionic strength too, was found to be equally good (r 2 ¼ 0:67, SEE=0.33). An attempt has also been made to validate the QSARs developed in the present study utilising the sorption parameters experimentally measured by Dewulf et al. (1996)

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“…The following quantum chemical indices, depending on the try and error in the SPSS program in solving the non-linear equations were considered: the energy of the highest occupied molecular orbital (E HOMO ), the energy of the lowest unoccupied molecular orbital (E LUMO ), the dipole moment (µ), total negative charge (TNC) and total energy (TE) on the molecule, as well as the linear solvation energy relationships (LSER) parameters, intrinsic molecular volume (Vi) and dipolar-polarizability factor (π*). [40][41][42] Statistical analyses were performed using SPSS program version 10.0 for Windows. Non-linear regression analyses were performed by unconstrained sum of squared residuals for loss function and estimation methods of Levenberg-Marquardt using SPSS program version 10.0 for Windows.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Corrosion inhibitors part 31 : quantum chemical studies on the efficiencies of some aromatic hydrazides and Schiff bases as corrosion inhibitors of steel in acidic medium

Ashry¹,

Nemr²,

Esawy³

et al. 2006

Arkivoc

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A quantum chemical study of the efficiency of some o-, m-, and p-substituted benzohydrazides, cinnamohydrazide, and Schiff bases derived from salcylaldehyde with o-substituted anilines, psubstituted benzaldehydes with 2-aminopyridine and 2-aminopyrimidine, benzaldehyde and cinnamaldehyde with p-phenylenediamine as corrosion inhibitors of steel in the presence of 1M HCl is presented. The AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods were used. A possible correlation between corrosion inhibition efficiencies and structural properties was searched to reduce the number of compounds to be selected for testing from a library of compounds. Quantum parameters, total negative charge (TNC) on the molecule, energy of highest occupied molecular orbital (E HOMO ), energy of lowest unoccupied molecular orbital (E LUMO ), dipole moment (µ), total energy (TE), and linear solvation energy terms, molecular volume (Vi) and dipolar-polarization (π*) were correlated to corrosion inhibition efficiency of the studied compounds. The results were used to predict the corrosion inhibition of some related aromatic hydrazide derivatives with correlation coefficient r > 0.96.

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Linear solvation energy relationships: "rule of thumb" for estimation of variable values

Cited by 156 publications

References 16 publications

Modeling the toxicity of polar and nonpolar narcotic compounds to luminescent bacterium Shk1

Modeling the toxicity of polar and nonpolar narcotic compounds to luminescent bacterium Shk1

QSAR Models To Predict Effect of Ionic Strength on Sorption of Chlorinated Benzenes and Phenols at Sediment–Water Interface

Corrosion inhibitors part 31 : quantum chemical studies on the efficiencies of some aromatic hydrazides and Schiff bases as corrosion inhibitors of steel in acidic medium

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