Structure– and Property–Activity Relationship Models for Prediction of Microbial Toxicity of Organic Chemicals to Activated Sludge

Aqueous Adsorption of Aniline, Phenol, and their Substitutes by Multi-Walled Carbon Nanotubes

“…Correlations Combining DA Model-Fitted Isotherm Parameters with Solvatochromic Parameters. Solvatochro- mic parameters, in general, including the intrinsic molar volume (VI), the polarity/polarizability parameter (π*), the hydrogen-bonding acceptor parameter (βm), and the hydrogen-bonding donor parameter (Rm), are useful parameters for predicting chemical properties, toxicity, mobility, and environmental behaviors (23)(24)(25)(26)(27). The linear solvation energy relationships (LSERs) model based on the solvatochromic parameters had been developed widely to predict chemical aqueous solubility, octanol-water partition, solubility in blood and body organs, partition between blood and body organs, HPLC capacity factors, and toxicity to a variety of species ( 26).…”

“… a C s : water solubility; MW: molecular weight; λ max : maximum absorption wavelength; V I : intrinsic molar volume; π*: polarity/polarizability parameter; β m : hydrogen-bonding acceptor parameter; α m : hydrogen-bonding donor parameter. b Data obtained from refs and and . c Data obtained from refs , and . …”

Adsorption of Organic Compounds by Carbon Nanomaterials in Aqueous Phase: Polanyi Theory and Its Application

“…Solvatochromic parameters, in general, including the intrinsic molar volume ( V I ), polarity/polarizability (π*), hydrogen-bonding accepting ability (β m ), and hydrogen-bonding donor parameter (α m ), are useful descriptors for predicting the properties, toxicity, mobility, and environmental behavior of various organic chemicals. ,,− These solvatochromic parameters of organic compounds can be estimated using quantitative structure−activity relationship (QSAR) modeling based on their functional and structural characteristics. , The ability of organic chemicals to form π−π bonds with sorbents can be identified by their π−electron polarizability parameter (π*). , Chemicals with more aromatic rings in their molecules have higher π* value and lower water solubility, − and thus they are more hydrophobic and can form stronger π-bonding interaction with CNPs . The ability of organic chemicals to have hydrogen-bonding interaction with sorbents can be evaluated by their hydrogen-bonding acceptor or donor parameters (β m or α m ). , Functional groups attached to organic molecules and the type, number, and position of functional groups in the organic molecules can alter the solubility of organic chemicals in water , and their values of β m , α m , and π*. − The linear solvation energy relationships (LSERs) model based on the solvatochromic parameters has been developed to predict adsorption affinity ( E ) of aromatics, halogenated aliphatics, and halogenated aromatics onto solid sorbents from aqueous solution by correlating solvatochromic parameters with the adsorption affinity values .…”

“…Solvatochromic parameters, in general, including the intrinsic molar volume (V I ), polarity/polarizability (π*), hydrogen-bonding accepting ability (β m ), and hydrogenbonding donor parameter (R m ), are useful descriptors for predicting the properties, toxicity, mobility, and environmental behavior of various organic chemicals. 49,51,[136][137][138][139] These solvatochromic parameters of organic compounds can be estimated using quantitative structure-activity relationship (QSAR) modeling based on their functional and structural characteristics. 136,138 The ability of organic chemicals to form π-π bonds with sorbents can be identified by their π-electron polarizability parameter (π*).…”

Tolerance of Anaerobic Bacteria to Chlorinated Solvents

“…A specific toxicity mechanism has previously been reported for CT, with the formation of radicals from CT interacting with reduced bacterial proteins and co-factors ( 14 , 42 ). This is termed “reactive toxicity” and solvents which cause this type of toxicity do not fit models based on properties such as log P o/w ( 9 , 44 ). It is possible that electron chain components located in the cell membrane of respiring bacteria are more vulnerable to this toxic action than cytoplasm-based energy generation through fermentation.…”