Draize Eye Scores and Eye Irritation Thresholds in Man Combined into one Quantitative Structure–Activity Relationship

Abstract

is the gas-hexadecane partition coefficient. The number of data points is n, the correlation coefficient is r, the standard deviation is sd, and F is the F-statistic. LogSP is then either [log(DES/P o ) -0.66], or log(1/EIT). It is suggested that equation i can be used to predict eye irritation of organic vapours and pure liquids as eye irritation thresholds.Abbreviations: DES = Draize eye scores; EIT = eye irritation threshold; VOCs = volatile organic compounds.3

Solvation properties of refrigerants, and the estimation of their water–solvent and gas–solvent partitions

“…, the solute overall hydrogen bond acidity and basicity, and logL 16 , where L 16 is the solute gas-hexadecane partition coefficient at 298 K. We have also shown that these solute descriptors can be obtained from partition coefficients of solutes in various water-solvent and gas-solvent systems. Here, we use this approach to calculate solute descriptors for a series of 18 organofluorocarbons, classed as refrigerants, including chlorofluorocarbons, hydrochlorofluorocarbons, hydrofluorocarbons and perfluorocarbons, using Henry's law coefficients in water and five organic solvents that we have already measured.…”

“…The dependent variable, log SP, is some property of a series of solutes in a fixed phase, and the independent variables, or descriptors, are solute properties as follows: R 2 is an excess molar refraction [4], π 2 H is the solute dipolarity/polarizability [5], ∑α H 2 and ∑β 2 H are, respectively, the solute overall hydrogen bond acidity and basicity [6]. Vx is the MacGowan characteristic volume in units of (dm 3 mol -1 /100) [7] and logL 16 is a descriptor, where L 16 is the solute gas-hexadecane partition coefficient at 298 K [8]. The first four descriptors can be regarded as measures of the tendency of a solute to undergo various solute-solvent interactions, all of which are energetically favorable, i.e.…”

“…The logL 16 and Vx descriptors are both measures of the size of a solute, and so will be measures of the cavity term that will accommodate the solute. However, general dispersion interactions are related to the size of a solute, and both logL 16 and Vx will also describe the general solutesolvent dispersion interactions. The coefficients in Eqs.…”

“…The LFERs, Eqs. (1) and (2) have been used to correlate and predict solute properties in numerous processes, such as water-solvent partitions [9], high performance liquid chromatography [10], solid phase extraction [11], blood brain distribution [12], gas-liquid [5] and gas-solid chromatography [13], the solubility of gases and vapors in water [14], nasal pungency thresholds in man [15], and eye irritation thresholds [16]. Table 1.…”

Connection between chromatographic data and biological data

“…We also used relative retention times on the same two stationary phases to correlate eye irritation thresholds, using not only our own data on human subjects [16], but also results from the Draize rabbit eye test [17] all corrected to ppm, Once again, the correlations are reasonable in that just one GLC determination will yield a value of log (1/EIT) to around 0.6 log unit in a total range of 6 log units. There is random scatter about the line of identity in Eq.…”