Abstract: Multiplet-based fingerprint mapping has been used to analyse the relationship between the structural features of potential drug candidates and the enzyme LRRK2 inhibition expressed as the inhibition constant (pKi). For 198 structurally diverse compounds 4195 dimensional fingerprints were generated and mathematically manipulated using partial least squares (PLS) ...

Abstract: The hydrophobic parameter represented by the octanol/water partition coefficient (logP) is commonly used to predict the soil sorption coefficient (Koc). However, a simple non-linear relationship between logKoc and logP has not been reported in the literature. In the present paper, soil sorption data for 701 compounds was investigated. The results show that ...

Abstract: The widespread use of different pesticides generates adverse effects on non target organisms like honeybees. Organophosphorous and carbamates kill honeybees through the inactivation of acetylcholinesterase (AChE), thereby interfering with nerve signaling and function. For this class of pesticides, it is fundamental to understand the relationship between their ...

Abstract: Quantitative structure-activity relationships (QSARs) for skin irritation potential were studied using twenty-four phenols. Based on the hypothesis that skin irritation is induced by reaction of phenols with macromolecules present in epidermal and dermal levels of the skin, the following descriptors for QSAR were selected, the absolute hardness (N) calculated ...

Abstract: Viscosity is an important physical property of ionic liquids (ILs). The viscosities of ILs are relatively high, when compared to those of common organic solvents. It is known that the viscosities of ILs vary widely depending on the type of cation and anion present. A high correlate and simplified quantitative structure–property relationships (QSPR) would offer ...

Abstract: We report methods to predict the intrinsic aqueous solubility of crystalline organic molecules from two different thermodynamic cycles. We find that direct computation of solubility, via ab initio calculation of thermodynamic quantities at an affordable level of theory, cannot deliver the required accuracy. Therefore, we have turned to,a mixture of direct ...

Abstract: 50% effective inhibition concentration 48h-EC50 of 40 substituted benzenes to the algae (Scenedesmus obliquus) was determined. The energy of the lowest unoccupied molecular orbital (ELUMO) was calculated by the quantum chemical method MOPAC6.0-AM1. By using ELUMO and the hydrophobicity parameter log Kow the quantitative structure–activity relationship model ...

Abstract: Developmental toxicity in mouse whole embryo culture assay has been reported for acetic acid (AA) and a series of ten haloacetic acids, including mono-, di-, tri-fluoro (MFA, DFA, TFA), chloro (MCA, DCA, TCA), bromo [MBA, DBA, TEA), and monoiodo (MIA) acetic acids. Benchmark concentrations (BCm), calculated as the lower 95% confidence limit of molar acid ...

Abstract: Draize rabbit eye test scores, as modified maximum average score (MMAS), for 68 pure bulk liquids were adjusted by the liquid-saturated vapor pressure P°. These 68 adjusted scores, as log (MMAS/P°), were shown to be completely equivalent to eye irritation thresholds (EIT), expressed as log (1/EIT), for 23 compounds in humans. Thus, for the first time the Draize ...

Abstract: The reactivity hazard of organic peroxides has been reported as one of the main causes for fire and explosion in process industries. The self-accelerating decomposition temperature (SADT) is one of the most important thermal hazard parameters for risk assessment and safe management of organic peroxides during storage and transportation. This study proposed a ...